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

C34H35ClF4N8O3 — CID 153292987

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

N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 153292987) has the molecular formula C34H35ClF4N8O3 and a molecular weight of 715.15 g/mol. Its IUPAC name is N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 153292987
• Molecular Formula: C34H35ClF4N8O3
• Molecular Weight: 715.15 g/mol
• Exact Mass: 714.25
• IUPAC Name: N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(N(C)C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)C(F)(F)F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C34H35ClF4N8O3/c1-8-25(48)45-15-19(5)46(16-18(45)4)30-20-14-21(35)28(26-22(36)10-9-11-23(26)41-32(49)34(37,38)39)42-31(20)47(33(50)43-30)29-24(44(6)7)12-13-40-27(29)17(2)3/h8-14,17-19H,1,15-16H2,2-7H3,(H,41,49)/t18-,19+/m1/s1
• InChIKey: LMZBNJLZYKDSAN-MOPGFXCFSA-N
• XLogP: 5.94
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.15
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide (CID 153292987) is N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(N(C)C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)C(F)(F)F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is LMZBNJLZYKDSAN-MOPGFXCFSA-N. The full InChI is InChI=1S/C34H35ClF4N8O3/c1-8-25(48)45-15-19(5)46(16-18(45)4)30-20-14-21(35)28(26-22(36)10-9-11-23(26)41-32(49)34(37,38)39)42-31(20)47(33(50)43-30)29-24(44(6)7)12-13-40-27(29)17(2)3/h8-14,17-19H,1,15-16H2,2-7H3,(H,41,49)/t18-,19+/m1/s1.

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

N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 715.15 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 153292987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).