[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]phenyl]-methylcarbamic acid

C33H36ClN7O4 — CID 153292870

About [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]phenyl]-methylcarbamic acid

[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]phenyl]-methylcarbamic acid (PubChem CID 153292870) has the molecular formula C33H36ClN7O4 and a molecular weight of 630.15 g/mol. Its IUPAC name is [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]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [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]phenyl]-methylcarbamic acid
• PubChem CID: 153292870
• Molecular Formula: C33H36ClN7O4
• Molecular Weight: 630.15 g/mol
• Exact Mass: 629.25
• IUPAC Name: [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]phenyl]-methylcarbamic acid
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4N(C)C(=O)O)c(Cl)cc23)CC1C
• InChI: InChI=1S/C33H36ClN7O4/c1-8-26(42)39-16-21(6)40(17-20(39)5)30-23-15-24(34)28(22-11-9-10-12-25(22)38(7)33(44)45)36-31(23)41(32(43)37-30)29-19(4)13-14-35-27(29)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3,(H,44,45)
• InChIKey: PZCSDIQLXMHPPG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.15
LogP ≤ 5	5.65
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 [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]phenyl]-methylcarbamic acid?

The IUPAC name of [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]phenyl]-methylcarbamic acid (CID 153292870) is [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]phenyl]-methylcarbamic acid.

What is the SMILES notation for [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]phenyl]-methylcarbamic acid?

The canonical SMILES for [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]phenyl]-methylcarbamic acid is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4N(C)C(=O)O)c(Cl)cc23)CC1C.

What is the InChIKey of [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]phenyl]-methylcarbamic acid?

The InChIKey is PZCSDIQLXMHPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O4/c1-8-26(42)39-16-21(6)40(17-20(39)5)30-23-15-24(34)28(22-11-9-10-12-25(22)38(7)33(44)45)36-31(23)41(32(43)37-30)29-19(4)13-14-35-27(29)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3,(H,44,45).

What are the key properties of [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]phenyl]-methylcarbamic acid?

[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]phenyl]-methylcarbamic acid has a molecular weight of 630.15 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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]phenyl]-methylcarbamic acid is sourced from PubChem (CID 153292870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).