2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one

C47H54F2N14O — CID 150365957

IUPAC2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCc2nc(N[C@@H](C)c3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)c2C1)N1CCc2nc(N[C@@H](C)c3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)c2C1
InChIInChI=1S/C47H54F2N14O/c1-25(29-9-13-33(48)14-10-29)50-46-52-37-17-19-62(23-35(37)44(56-46)54-41-21-39(58-60-41)31-5-6-31)27(3)43(64)28(4)63-20-18-38-36(24-63)45(55-42-22-40(59-61-42)32-7-8-32)57-47(53-38)51-26(2)30-11-15-34(49)16-12-30/h9-16,21-22,25-28,31-32H,5-8,17-20,23-24H2,1-4H3,(H3,50,52,54,56,58,60)(H3,51,53,55,57,59,61)/t25-,26-,27?,28?/m0/s1
InChIKeyGWSGWXVBRBQEIB-DZKOAGKBSA-N
MW869.04 g/mol
LogP8.34
Rot. Bonds16

About 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one

2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one (PubChem CID 150365957) has the molecular formula C47H54F2N14O and a molecular weight of 869.04 g/mol. Its IUPAC name is 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one
PubChem CID150365957
Molecular FormulaC47H54F2N14O
Molecular Weight869.04 g/mol
Exact Mass868.46
IUPAC Name2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCc2nc(N[C@@H](C)c3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)c2C1)N1CCc2nc(N[C@@H](C)c3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)c2C1
InChIInChI=1S/C47H54F2N14O/c1-25(29-9-13-33(48)14-10-29)50-46-52-37-17-19-62(23-35(37)44(56-46)54-41-21-39(58-60-41)31-5-6-31)27(3)43(64)28(4)63-20-18-38-36(24-63)45(55-42-22-40(59-61-42)32-7-8-32)57-47(53-38)51-26(2)30-11-15-34(49)16-12-30/h9-16,21-22,25-28,31-32H,5-8,17-20,23-24H2,1-4H3,(H3,50,52,54,56,58,60)(H3,51,53,55,57,59,61)/t25-,26-,27?,28?/m0/s1
InChIKeyGWSGWXVBRBQEIB-DZKOAGKBSA-N
XLogP8.34
TPSA180.59 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 58.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one with MolForge

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Related Compounds

1-{4-(5-Cyclopropyl-1H-pyrazol-3-ylamino)-2-[(S)-1-(4-fluoro-phenyl)-ethylamino]-5,8-dihydro-6H-pyrido[3,4-d]pyrimidin-7-yl}-ethanone
CID 68601437
1-{4-(5-Cyclopropyl-1H-pyrazol-3-ylamino)-2-[(S)-1-(4-fluoro-phenyl)-ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl}-ethanone
CID 68604045
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[1-(4-fluorophenyl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 68973370
5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
CID 146387217
2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one
CID 150208361
6-[4-(azepan-1-yl)piperidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
CID 144004934
[(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium
CID 145490521
N-[4-[[4-[2-[4-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]methyl]anilino]-3-oxopropyl]piperidin-1-yl]ethylamino]-6-[(5-methyl-1lambda3-ioda-2-azacyclopenta-3,5-dien-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]cyclopropanecarboxamide
CID 147416138
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,4-difluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,5-difluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 157210530
4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine
CID 157485383
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-(2,4-difluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-(2,5-difluorophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 157680501
6-N-(5-cyclopropyl-1-methylpyrazol-3-yl)-4-N-[1-(2,4-difluorophenyl)ethyl]pyrimidine-4,6-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[1-(2,4-difluorophenyl)ethyl]-4-N-methylpyrimidine-4,6-diamine;4-N-[1-(2,4-difluorophenyl)ethyl]-6-N-(1,5-dimethylpyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(2,4-difluorophenyl)ethyl]-6-N-[5-methyl-1-(oxan-4-yl)pyrazol-3-yl]pyrimidine-4,6-diamine
CID 158255459

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one (CID 150365957) is 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one is CC(C(=O)C(C)N1CCc2nc(N[C@@H](C)c3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)c2C1)N1CCc2nc(N[C@@H](C)c3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)c2C1.
What is the InChIKey of 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one?
The InChIKey is GWSGWXVBRBQEIB-DZKOAGKBSA-N. The full InChI is InChI=1S/C47H54F2N14O/c1-25(29-9-13-33(48)14-10-29)50-46-52-37-17-19-62(23-35(37)44(56-46)54-41-21-39(58-60-41)31-5-6-31)27(3)43(64)28(4)63-20-18-38-36(24-63)45(55-42-22-40(59-61-42)32-7-8-32)57-47(53-38)51-26(2)30-11-15-34(49)16-12-30/h9-16,21-22,25-28,31-32H,5-8,17-20,23-24H2,1-4H3,(H3,50,52,54,56,58,60)(H3,51,53,55,57,59,61)/t25-,26-,27?,28?/m0/s1.
What are the key properties of 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one?
2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one has a molecular weight of 869.04 g/mol, XLogP of 8.34, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pentan-3-one is sourced from PubChem (CID 150365957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).