4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C34H37F2N7O2 — CID 151007366

IUPAC4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-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#CCN(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21
InChIInChI=1S/C34H37F2N7O2/c1-20(2)29-31(21(3)14-15-37-29)43-33-25(17-27(36)30(38-33)24-11-8-9-12-26(24)35)32(39-34(43)45)42-19-22(4)41(18-23(42)5)28(44)13-10-16-40(6)7/h8-9,11-12,14-15,17,20,22-23H,16,18-19H2,1-7H3/t22-,23+/m1/s1
InChIKeyLVJJNFUBOLOGQO-PKTZIBPZSA-N
MW613.71 g/mol
LogP4.54
Rot. Bonds5

About 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 151007366) has the molecular formula C34H37F2N7O2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID151007366
Molecular FormulaC34H37F2N7O2
Molecular Weight613.71 g/mol
Exact Mass613.30
IUPAC Name4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-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#CCN(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21
InChIInChI=1S/C34H37F2N7O2/c1-20(2)29-31(21(3)14-15-37-29)43-33-25(17-27(36)30(38-33)24-11-8-9-12-26(24)35)32(39-34(43)45)42-19-22(4)41(18-23(42)5)28(44)13-10-16-40(6)7/h8-9,11-12,14-15,17,20,22-23H,16,18-19H2,1-7H3/t22-,23+/m1/s1
InChIKeyLVJJNFUBOLOGQO-PKTZIBPZSA-N
XLogP4.54
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 151007366) is 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-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#CCN(C)C)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21.
What is the InChIKey of 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is LVJJNFUBOLOGQO-PKTZIBPZSA-N. The full InChI is InChI=1S/C34H37F2N7O2/c1-20(2)29-31(21(3)14-15-37-29)43-33-25(17-27(36)30(38-33)24-11-8-9-12-26(24)35)32(39-34(43)45)42-19-22(4)41(18-23(42)5)28(44)13-10-16-40(6)7/h8-9,11-12,14-15,17,20,22-23H,16,18-19H2,1-7H3/t22-,23+/m1/s1.
What are the key properties of 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 613.71 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 151007366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).