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

C47H54F2N14O — CID 150208361

IUPAC2,4-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
SMILESCC(C(=O)C(C)N1CCc2c(nc(N[C@@H](C)c3ccc(F)cc3)nc2Nc2cc(C3CC3)[nH]n2)C1)N1CCc2c(nc(N[C@@H](C)c3ccc(F)cc3)nc2Nc2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C47H54F2N14O/c1-25(29-9-13-33(48)14-10-29)50-46-52-39-23-62(19-17-35(39)44(56-46)54-41-21-37(58-60-41)31-5-6-31)27(3)43(64)28(4)63-20-18-36-40(24-63)53-47(51-26(2)30-11-15-34(49)16-12-30)57-45(36)55-42-22-38(59-61-42)32-7-8-32/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
InChIKeyFQYLEGTUVYWWIE-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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one

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 (PubChem CID 150208361) 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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one
PubChem CID150208361
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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCc2c(nc(N[C@@H](C)c3ccc(F)cc3)nc2Nc2cc(C3CC3)[nH]n2)C1)N1CCc2c(nc(N[C@@H](C)c3ccc(F)cc3)nc2Nc2cc(C3CC3)[nH]n2)C1
InChIInChI=1S/C47H54F2N14O/c1-25(29-9-13-33(48)14-10-29)50-46-52-39-23-62(19-17-35(39)44(56-46)54-41-21-37(58-60-41)31-5-6-31)27(3)43(64)28(4)63-20-18-36-40(24-63)53-47(51-26(2)30-11-15-34(49)16-12-30)57-45(36)55-42-22-38(59-61-42)32-7-8-32/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
InChIKeyFQYLEGTUVYWWIE-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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one with MolForge

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Related Compounds

1-[2-Amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one
CID 66911342
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
1-(cyclopropylmethyl)-4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 146665262
1-(cyclopropylmethyl)-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 146665772
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
2-[(4-methylpiperazin-1-yl)methyl]-7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine
CID 177665868
2-[(4,4-difluoropiperidin-1-yl)methyl]-5-N-[(1R,5S)-8-(2-methylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine
CID 177665917
(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 71213093
(1R,2S,5S)-3-[4-benzyl-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 71213094

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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one (CID 150208361) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)C(C)N1CCc2c(nc(N[C@@H](C)c3ccc(F)cc3)nc2Nc2cc(C3CC3)[nH]n2)C1)N1CCc2c(nc(N[C@@H](C)c3ccc(F)cc3)nc2Nc2cc(C3CC3)[nH]n2)C1.
What is the InChIKey of 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?
The InChIKey is FQYLEGTUVYWWIE-DZKOAGKBSA-N. The full InChI is InChI=1S/C47H54F2N14O/c1-25(29-9-13-33(48)14-10-29)50-46-52-39-23-62(19-17-35(39)44(56-46)54-41-21-37(58-60-41)31-5-6-31)27(3)43(64)28(4)63-20-18-36-40(24-63)53-47(51-26(2)30-11-15-34(49)16-12-30)57-45(36)55-42-22-38(59-61-42)32-7-8-32/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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one?
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 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]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]pentan-3-one is sourced from PubChem (CID 150208361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).