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

C30H30ClFN6O3 — CID 164616668

IUPAC6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-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)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C30H30ClFN6O3/c1-16(2)24-26(17(3)9-10-33-24)38-28-20(13-21(31)25(34-28)19-7-5-6-8-22(19)32)27(35-30(38)40)37-12-11-36(14-18(37)4)29(39)23-15-41-23/h5-10,13,16,18,23H,11-12,14-15H2,1-4H3/t18-,23+/m0/s1
InChIKeyBXHJHRAVHQGPLS-FDDCHVKYSA-N
MW577.06 g/mol
LogP4.50
Rot. Bonds5

About 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-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-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164616668) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-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-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID164616668
Molecular FormulaC30H30ClFN6O3
Molecular Weight577.06 g/mol
Exact Mass576.21
IUPAC Name6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-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)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C30H30ClFN6O3/c1-16(2)24-26(17(3)9-10-33-24)38-28-20(13-21(31)25(34-28)19-7-5-6-8-22(19)32)27(35-30(38)40)37-12-11-36(14-18(37)4)29(39)23-15-41-23/h5-10,13,16,18,23H,11-12,14-15H2,1-4H3/t18-,23+/m0/s1
InChIKeyBXHJHRAVHQGPLS-FDDCHVKYSA-N
XLogP4.50
TPSA96.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 54.50
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-[(2R)-oxirane-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-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164616668) is 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-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-[(2R)-oxirane-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-[(2R)-oxirane-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)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-2-carbonyl]piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is BXHJHRAVHQGPLS-FDDCHVKYSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-16(2)24-26(17(3)9-10-33-24)38-28-20(13-21(31)25(34-28)19-7-5-6-8-22(19)32)27(35-30(38)40)37-12-11-36(14-18(37)4)29(39)23-15-41-23/h5-10,13,16,18,23H,11-12,14-15H2,1-4H3/t18-,23+/m0/s1.
What are the key properties of 6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-[(2R)-oxirane-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-[(2R)-oxirane-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 577.06 g/mol, XLogP of 4.50, 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-[(2R)-oxirane-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 164616668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).