6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

C54H48Cl2FN11O4 — CID 137289387

About 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137289387) has the molecular formula C54H48Cl2FN11O4 and a molecular weight of 1004.95 g/mol. Its IUPAC name is 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 137289387
• Molecular Formula: C54H48Cl2FN11O4
• Molecular Weight: 1004.95 g/mol
• Exact Mass: 1003.33
• IUPAC Name: 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nnc(Cc3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(CC6CC6)c6nc(-c7c(O)cccc7F)c(Cl)cc56)CC4)cc3)c3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc23)CC1
• InChI: InChI=1S/C54H48Cl2FN11O4/c1-3-46(70)64-17-23-67(24-18-64)53-36-26-37(48-31(2)7-15-43-39(48)29-58-61-43)40(55)27-35(36)44(62-63-53)25-33-10-8-32(9-11-33)14-16-47(71)65-19-21-66(22-20-65)51-38-28-41(56)50(49-42(57)5-4-6-45(49)69)59-52(38)68(54(72)60-51)30-34-12-13-34/h3-11,14-16,26-29,34,69H,1,12-13,17-25,30H2,2H3,(H,58,61)/b16-14-
• InChIKey: ZTURYMOCTNEKJC-PEZBUJJGSA-N
• XLogP: 8.60
• TPSA: 169.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.95
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 137289387) is 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nnc(Cc3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(CC6CC6)c6nc(-c7c(O)cccc7F)c(Cl)cc56)CC4)cc3)c3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc23)CC1.

What is the InChIKey of 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ZTURYMOCTNEKJC-PEZBUJJGSA-N. The full InChI is InChI=1S/C54H48Cl2FN11O4/c1-3-46(70)64-17-23-67(24-18-64)53-36-26-37(48-31(2)7-15-43-39(48)29-58-61-43)40(55)27-35(36)44(62-63-53)25-33-10-8-32(9-11-33)14-16-47(71)65-19-21-66(22-20-65)51-38-28-41(56)50(49-42(57)5-4-6-45(49)69)59-52(38)68(54(72)60-51)30-34-12-13-34/h3-11,14-16,26-29,34,69H,1,12-13,17-25,30H2,2H3,(H,58,61)/b16-14-.

What are the key properties of 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1004.95 g/mol, XLogP of 8.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[4-[(Z)-3-[4-[[7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)phthalazin-1-yl]methyl]phenyl]prop-2-enoyl]piperazin-1-yl]-1-(cyclopropylmethyl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137289387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).