N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H26ClFN8O — CID 118369677

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNc1ncccn1)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN8O/c1-14(2)30-22-28-11-16-6-9-33(13-20(16)31-22)23(34)32-19(12-29-21-26-7-3-8-27-21)15-4-5-18(25)17(24)10-15/h3-5,7-8,10-11,14,19H,6,9,12-13H2,1-2H3,(H,32,34)(H,26,27,29)(H,28,30,31)/t19-/m1/s1
InChIKeyBVHMQJNXNFDAHI-LJQANCHMSA-N
MW484.97 g/mol
LogP3.80
Rot. Bonds7

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369677) has the molecular formula C23H26ClFN8O and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369677
Molecular FormulaC23H26ClFN8O
Molecular Weight484.97 g/mol
Exact Mass484.19
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNc1ncccn1)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C23H26ClFN8O/c1-14(2)30-22-28-11-16-6-9-33(13-20(16)31-22)23(34)32-19(12-29-21-26-7-3-8-27-21)15-4-5-18(25)17(24)10-15/h3-5,7-8,10-11,14,19H,6,9,12-13H2,1-2H3,(H,32,34)(H,26,27,29)(H,28,30,31)/t19-/m1/s1
InChIKeyBVHMQJNXNFDAHI-LJQANCHMSA-N
XLogP3.80
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

SD-208
CID 10316032
N-[(1s)-1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl]-2-(Tetrahydro-2h-Pyran-4-Ylamino)-5,8-Dihydropyrido[3,4-D]pyrimidine-7(6h)-Carboxamide
CID 60198532
6-Arylpyrido[2,3-d]pyrimidine deriv. 53
CID 5328155
N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methyl-1-piperazinyl)-2-pentynamide
CID 11518389
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198530
N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645247
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645249
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645256
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118030039
1,6-Naphthyridine 33
CID 5330143

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369677) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNc1ncccn1)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is BVHMQJNXNFDAHI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26ClFN8O/c1-14(2)30-22-28-11-16-6-9-33(13-20(16)31-22)23(34)32-19(12-29-21-26-7-3-8-27-21)15-4-5-18(25)17(24)10-15/h3-5,7-8,10-11,14,19H,6,9,12-13H2,1-2H3,(H,32,34)(H,26,27,29)(H,28,30,31)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).