6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

C36H42ClFN8O3 — CID 151894392

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(N4CCOCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C36H42ClFN8O3/c1-8-28(47)44-18-23(7)45(19-22(44)6)33-25-17-26(37)31(24-11-9-10-12-27(24)38)39-34(25)46(36(48)42-33)32-29(20(2)3)40-35(41-30(32)21(4)5)43-13-15-49-16-14-43/h8-12,17,20-23H,1,13-16,18-19H2,2-7H3/t22-,23+/m1/s1
InChIKeySRKHPCJRBCJXHI-PKTZIBPZSA-N
MW689.24 g/mol
LogP5.73
Rot. Bonds7

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 151894392) has the molecular formula C36H42ClFN8O3 and a molecular weight of 689.24 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID151894392
Molecular FormulaC36H42ClFN8O3
Molecular Weight689.24 g/mol
Exact Mass688.31
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(N4CCOCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C36H42ClFN8O3/c1-8-28(47)44-18-23(7)45(19-22(44)6)33-25-17-26(37)31(24-11-9-10-12-27(24)38)39-34(25)46(36(48)42-33)32-29(20(2)3)40-35(41-30(32)21(4)5)43-13-15-49-16-14-43/h8-12,17,20-23H,1,13-16,18-19H2,2-7H3/t22-,23+/m1/s1
InChIKeySRKHPCJRBCJXHI-PKTZIBPZSA-N
XLogP5.73
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.24
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (CID 151894392) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(N4CCOCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is SRKHPCJRBCJXHI-PKTZIBPZSA-N. The full InChI is InChI=1S/C36H42ClFN8O3/c1-8-28(47)44-18-23(7)45(19-22(44)6)33-25-17-26(37)31(24-11-9-10-12-27(24)38)39-34(25)46(36(48)42-33)32-29(20(2)3)40-35(41-30(32)21(4)5)43-13-15-49-16-14-43/h8-12,17,20-23H,1,13-16,18-19H2,2-7H3/t22-,23+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 689.24 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-morpholin-4-yl-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 151894392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).