N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide

C34H37ClFN7O3 — CID 153208169

IUPACN-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4N(C)C(C)=O)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H37ClFN7O3/c1-9-27(45)41-16-21(6)42(17-20(41)5)32-23-15-24(35)30(28-25(36)11-10-12-26(28)40(8)22(7)44)38-33(23)43(34(46)39-32)31-19(4)13-14-37-29(31)18(2)3/h9-15,18,20-21H,1,16-17H2,2-8H3/t20-,21+/m1/s1
InChIKeyWLGATMVGTFYSIW-RTWAWAEBSA-N
MW646.17 g/mol
LogP5.66
Rot. Bonds6

About N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide

N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide (PubChem CID 153208169) has the molecular formula C34H37ClFN7O3 and a molecular weight of 646.17 g/mol. Its IUPAC name is N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide
PubChem CID153208169
Molecular FormulaC34H37ClFN7O3
Molecular Weight646.17 g/mol
Exact Mass645.26
IUPAC NameN-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4N(C)C(C)=O)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H37ClFN7O3/c1-9-27(45)41-16-21(6)42(17-20(41)5)32-23-15-24(35)30(28-25(36)11-10-12-26(28)40(8)22(7)44)38-33(23)43(34(46)39-32)31-19(4)13-14-37-29(31)18(2)3/h9-15,18,20-21H,1,16-17H2,2-8H3/t20-,21+/m1/s1
InChIKeyWLGATMVGTFYSIW-RTWAWAEBSA-N
XLogP5.66
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.17
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide?
The IUPAC name of N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide (CID 153208169) is N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide.
What is the SMILES notation for N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide?
The canonical SMILES for N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4N(C)C(C)=O)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide?
The InChIKey is WLGATMVGTFYSIW-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H37ClFN7O3/c1-9-27(45)41-16-21(6)42(17-20(41)5)32-23-15-24(35)30(28-25(36)11-10-12-26(28)40(8)22(7)44)38-33(23)43(34(46)39-32)31-19(4)13-14-37-29(31)18(2)3/h9-15,18,20-21H,1,16-17H2,2-8H3/t20-,21+/m1/s1.
What are the key properties of N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide?
N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide has a molecular weight of 646.17 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-chloro-4-[(2S,5R)-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]-N-methylacetamide is sourced from PubChem (CID 153208169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).