6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C31H32ClFN6O3 — CID 164627756

IUPAC6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3OC3C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C31H32ClFN6O3/c1-16(2)24-26(17(3)10-11-34-24)39-29-21(14-22(32)25(35-29)20-8-6-7-9-23(20)33)28(36-31(39)41)38-13-12-37(15-18(38)4)30(40)27-19(5)42-27/h6-11,14,16,18-19,27H,12-13,15H2,1-5H3/t18-,19?,27?/m0/s1
InChIKeyRICDYJJCLZFIGH-SIYOEGHHSA-N
MW591.09 g/mol
LogP4.89
Rot. Bonds5

About 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164627756) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID164627756
Molecular FormulaC31H32ClFN6O3
Molecular Weight591.09 g/mol
Exact Mass590.22
IUPAC Name6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3OC3C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C31H32ClFN6O3/c1-16(2)24-26(17(3)10-11-34-24)39-29-21(14-22(32)25(35-29)20-8-6-7-9-23(20)33)28(36-31(39)41)38-13-12-37(15-18(38)4)30(40)27-19(5)42-27/h6-11,14,16,18-19,27H,12-13,15H2,1-5H3/t18-,19?,27?/m0/s1
InChIKeyRICDYJJCLZFIGH-SIYOEGHHSA-N
XLogP4.89
TPSA96.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164627756) is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C3OC3C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is RICDYJJCLZFIGH-SIYOEGHHSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-16(2)24-26(17(3)10-11-34-24)39-29-21(14-22(32)25(35-29)20-8-6-7-9-23(20)33)28(36-31(39)41)38-13-12-37(15-18(38)4)30(40)27-19(5)42-27/h6-11,14,16,18-19,27H,12-13,15H2,1-5H3/t18-,19?,27?/m0/s1.
What are the key properties of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 591.09 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-(3-methyloxirane-2-carbonyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164627756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).