8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone

C92H83Cl4F2N25O5 — CID 158235081

IUPAC8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N(C)C)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)CC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCCCC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCNC(=O)C2)n1
InChIInChI=1S/C24H21ClF2N6O.C24H23ClN6O.C23H20ClN7O2.C21H19ClN6O/c1-14(31-22-20-17(29-13-30-22)6-3-9-28-20)18-12-15-4-2-5-16(25)19(15)21(32-18)23(34)33-10-7-24(26,27)8-11-33;1-15(29-23-21-18(27-14-28-23)9-6-10-26-21)19-13-16-7-5-8-17(25)20(16)22(30-19)24(32)31-11-3-2-4-12-31;1-13(29-22-20-16(27-12-28-22)6-3-7-26-20)17-10-14-4-2-5-15(24)19(14)21(30-17)23(33)31-9-8-25-18(32)11-31;1-12(26-20-18-15(24-11-25-20)8-5-9-23-18)16-10-13-6-4-7-14(22)17(13)19(27-16)21(29)28(2)3/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,29,30,31);5-10,13-15H,2-4,11-12H2,1H3,(H,27,28,29);2-7,10,12-13H,8-9,11H2,1H3,(H,25,32)(H,27,28,29);4-12H,1-3H3,(H,24,25,26)/t14-;15-;13-;12-/m0000/s1
InChIKeyGEWCQBQJCWLYBA-DDPALVOWSA-N
MW1798.65 g/mol
LogP17.37
Rot. Bonds16

About 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone

8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone (PubChem CID 158235081) has the molecular formula C92H83Cl4F2N25O5 and a molecular weight of 1798.65 g/mol. Its IUPAC name is 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone
PubChem CID158235081
Molecular FormulaC92H83Cl4F2N25O5
Molecular Weight1798.65 g/mol
Exact Mass1795.57
IUPAC Name8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N(C)C)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)CC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCCCC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCNC(=O)C2)n1
InChIInChI=1S/C24H21ClF2N6O.C24H23ClN6O.C23H20ClN7O2.C21H19ClN6O/c1-14(31-22-20-17(29-13-30-22)6-3-9-28-20)18-12-15-4-2-5-16(25)19(15)21(32-18)23(34)33-10-7-24(26,27)8-11-33;1-15(29-23-21-18(27-14-28-23)9-6-10-26-21)19-13-16-7-5-8-17(25)20(16)22(30-19)24(32)31-11-3-2-4-12-31;1-13(29-22-20-16(27-12-28-22)6-3-7-26-20)17-10-14-4-2-5-15(24)19(14)21(30-17)23(33)31-9-8-25-18(32)11-31;1-12(26-20-18-15(24-11-25-20)8-5-9-23-18)16-10-13-6-4-7-14(22)17(13)19(27-16)21(29)28(2)3/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,29,30,31);5-10,13-15H,2-4,11-12H2,1H3,(H,27,28,29);2-7,10,12-13H,8-9,11H2,1H3,(H,25,32)(H,27,28,29);4-12H,1-3H3,(H,24,25,26)/t14-;15-;13-;12-/m0000/s1
InChIKeyGEWCQBQJCWLYBA-DDPALVOWSA-N
XLogP17.37
TPSA364.70 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.65
LogP ≤ 517.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
2-amino-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 88884677
US11130767, Example 4
CID 118574285
Isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098986
Isoquinolin-1-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098990
6-chloro-2-[4-(3-hydroxypropylamino)piperidin-1-yl]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227879
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide
CID 58227913
6-chloro-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-3-ylmethylamino)quinoline-5-carboxamide
CID 58227914
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-5-carboxamide
CID 58227916
2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227917
6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227923

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone (CID 158235081) is 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone is C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N(C)C)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCC(F)(F)CC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCCCC2)n1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(C(=O)N2CCNC(=O)C2)n1.
What is the InChIKey of 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is GEWCQBQJCWLYBA-DDPALVOWSA-N. The full InChI is InChI=1S/C24H21ClF2N6O.C24H23ClN6O.C23H20ClN7O2.C21H19ClN6O/c1-14(31-22-20-17(29-13-30-22)6-3-9-28-20)18-12-15-4-2-5-16(25)19(15)21(32-18)23(34)33-10-7-24(26,27)8-11-33;1-15(29-23-21-18(27-14-28-23)9-6-10-26-21)19-13-16-7-5-8-17(25)20(16)22(30-19)24(32)31-11-3-2-4-12-31;1-13(29-22-20-16(27-12-28-22)6-3-7-26-20)17-10-14-4-2-5-15(24)19(14)21(30-17)23(33)31-9-8-25-18(32)11-31;1-12(26-20-18-15(24-11-25-20)8-5-9-23-18)16-10-13-6-4-7-14(22)17(13)19(27-16)21(29)28(2)3/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,29,30,31);5-10,13-15H,2-4,11-12H2,1H3,(H,27,28,29);2-7,10,12-13H,8-9,11H2,1H3,(H,25,32)(H,27,28,29);4-12H,1-3H3,(H,24,25,26)/t14-;15-;13-;12-/m0000/s1.
What are the key properties of 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone?
8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 1798.65 g/mol, XLogP of 17.37, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-dimethyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carboxamide;4-[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinoline-1-carbonyl]piperazin-2-one;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158235081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).