6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C31H32ClFN6O4 — CID 164609885

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C31H32ClFN6O4/c1-15(2)25-27(16(3)9-10-34-25)39-29-19(11-20(32)26(35-29)24-21(33)7-6-8-22(24)40)28(36-31(39)42)37-12-18(5)38(13-17(37)4)30(41)23-14-43-23/h6-11,15,17-18,23,40H,12-14H2,1-5H3/t17-,18+,23+/m0/s1
InChIKeyOKRLGXAKWOBIAW-YZZKKUAISA-N
MW607.09 g/mol
LogP4.60
Rot. Bonds5

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164609885) has the molecular formula C31H32ClFN6O4 and a molecular weight of 607.09 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID164609885
Molecular FormulaC31H32ClFN6O4
Molecular Weight607.09 g/mol
Exact Mass606.22
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C31H32ClFN6O4/c1-15(2)25-27(16(3)9-10-34-25)39-29-19(11-20(32)26(35-29)24-21(33)7-6-8-22(24)40)28(36-31(39)42)37-12-18(5)38(13-17(37)4)30(41)23-14-43-23/h6-11,15,17-18,23,40H,12-14H2,1-5H3/t17-,18+,23+/m0/s1
InChIKeyOKRLGXAKWOBIAW-YZZKKUAISA-N
XLogP4.60
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.09
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164609885) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-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(N2C[C@@H](C)N(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is OKRLGXAKWOBIAW-YZZKKUAISA-N. The full InChI is InChI=1S/C31H32ClFN6O4/c1-15(2)25-27(16(3)9-10-34-25)39-29-19(11-20(32)26(35-29)24-21(33)7-6-8-22(24)40)28(36-31(39)42)37-12-18(5)38(13-17(37)4)30(41)23-14-43-23/h6-11,15,17-18,23,40H,12-14H2,1-5H3/t17-,18+,23+/m0/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 607.09 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164609885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).