N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide

C34H37ClFN7O3 — CID 153292418

About N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide

N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide (PubChem CID 153292418) has the molecular formula C34H37ClFN7O3 and a molecular weight of 646.17 g/mol. Its IUPAC name is N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide
• PubChem CID: 153292418
• Molecular Formula: C34H37ClFN7O3
• Molecular Weight: 646.17 g/mol
• Exact Mass: 645.26
• IUPAC Name: N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)CC)c(Cl)cc23)CC1C
• InChI: InChI=1S/C34H37ClFN7O3/c1-8-26(44)38-25-12-10-11-24(36)28(25)30-23(35)15-22-32(42-17-20(6)41(16-21(42)7)27(45)9-2)40-34(46)43(33(22)39-30)31-19(5)13-14-37-29(31)18(3)4/h9-15,18,20-21H,2,8,16-17H2,1,3-7H3,(H,38,44)
• InChIKey: YKHJTBGLWMMBDF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.17
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?

The IUPAC name of N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide (CID 153292418) is N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide.

What is the SMILES notation for N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?

The canonical SMILES for N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)CC)c(Cl)cc23)CC1C.

What is the InChIKey of N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?

The InChIKey is YKHJTBGLWMMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN7O3/c1-8-26(44)38-25-12-10-11-24(36)28(25)30-23(35)15-22-32(42-17-20(6)41(16-21(42)7)27(45)9-2)40-34(46)43(33(22)39-30)31-19(5)13-14-37-29(31)18(3)4/h9-15,18,20-21H,2,8,16-17H2,1,3-7H3,(H,38,44).

What are the key properties of N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide?

N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide has a molecular weight of 646.17 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]propanamide is sourced from PubChem (CID 153292418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).