3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one

C100H84Cl3N25O4S2 — CID 161317594

IUPAC3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one
SMILESC[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22ClN7O.C26H21N7OS.C24H25ClN6O.C22H16ClN5OS/c1-17(32-26-25-22(12-7-13-30-25)33-28(29)34-26)23-14-18-8-6-11-21(19-15-31-35(2)16-19)24(18)27(37)36(23)20-9-4-3-5-10-20;1-16(31-25-24-20(28-15-29-25)9-6-10-27-24)21-11-22-23(19(14-35-22)17-12-30-32(2)13-17)26(34)33(21)18-7-4-3-5-8-18;1-16(29-23-22-19(27-15-28-23)8-5-9-26-22)20-14-17-6-4-7-18(25)21(17)24(32)31(20)13-12-30-10-2-3-11-30;1-13(27-21-20-16(25-12-26-21)8-5-9-24-20)17-10-18-19(15(23)11-30-18)22(29)28(17)14-6-3-2-4-7-14/h3-17H,1-2H3,(H,32,33,34);3-16H,1-2H3,(H,28,29,31);4-9,14-16H,2-3,10-13H2,1H3,(H,27,28,29);2-13H,1H3,(H,25,26,27)/t17-;2*16-;13-/m0000/s1
InChIKeyVJRZCELEPGNIHW-AYAWVRDLSA-N
MW1870.44 g/mol
LogP20.00
Rot. Bonds20

About 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one

3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one (PubChem CID 161317594) has the molecular formula C100H84Cl3N25O4S2 and a molecular weight of 1870.44 g/mol. Its IUPAC name is 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one
PubChem CID161317594
Molecular FormulaC100H84Cl3N25O4S2
Molecular Weight1870.44 g/mol
Exact Mass1867.56
IUPAC Name3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one
SMILESC[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22ClN7O.C26H21N7OS.C24H25ClN6O.C22H16ClN5OS/c1-17(32-26-25-22(12-7-13-30-25)33-28(29)34-26)23-14-18-8-6-11-21(19-15-31-35(2)16-19)24(18)27(37)36(23)20-9-4-3-5-10-20;1-16(31-25-24-20(28-15-29-25)9-6-10-27-24)21-11-22-23(19(14-35-22)17-12-30-32(2)13-17)26(34)33(21)18-7-4-3-5-8-18;1-16(29-23-22-19(27-15-28-23)8-5-9-26-22)20-14-17-6-4-7-18(25)21(17)24(32)31(20)13-12-30-10-2-3-11-30;1-13(27-21-20-16(25-12-26-21)8-5-9-24-20)17-10-18-19(15(23)11-30-18)22(29)28(17)14-6-3-2-4-7-14/h3-17H,1-2H3,(H,32,33,34);3-16H,1-2H3,(H,28,29,31);4-9,14-16H,2-3,10-13H2,1H3,(H,27,28,29);2-13H,1H3,(H,25,26,27)/t17-;2*16-;13-/m0000/s1
InChIKeyVJRZCELEPGNIHW-AYAWVRDLSA-N
XLogP20.00
TPSA329.68 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.44
LogP ≤ 520.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Analyze 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one (CID 161317594) is 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one is C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is VJRZCELEPGNIHW-AYAWVRDLSA-N. The full InChI is InChI=1S/C28H22ClN7O.C26H21N7OS.C24H25ClN6O.C22H16ClN5OS/c1-17(32-26-25-22(12-7-13-30-25)33-28(29)34-26)23-14-18-8-6-11-21(19-15-31-35(2)16-19)24(18)27(37)36(23)20-9-4-3-5-10-20;1-16(31-25-24-20(28-15-29-25)9-6-10-27-24)21-11-22-23(19(14-35-22)17-12-30-32(2)13-17)26(34)33(21)18-7-4-3-5-8-18;1-16(29-23-22-19(27-15-28-23)8-5-9-26-22)20-14-17-6-4-7-18(25)21(17)24(32)31(20)13-12-30-10-2-3-11-30;1-13(27-21-20-16(25-12-26-21)8-5-9-24-20)17-10-18-19(15(23)11-30-18)22(29)28(17)14-6-3-2-4-7-14/h3-17H,1-2H3,(H,32,33,34);3-16H,1-2H3,(H,28,29,31);4-9,14-16H,2-3,10-13H2,1H3,(H,27,28,29);2-13H,1H3,(H,25,26,27)/t17-;2*16-;13-/m0000/s1.
What are the key properties of 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?
3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 1870.44 g/mol, XLogP of 20.00, 20 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 161317594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).