tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C41H50ClFN8O6 — CID 159696309

IUPACtert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C41H50ClFN8O6/c1-13-29(52)48-18-19-49(24(6)21-48)34-26-20-27(42)32(25-16-14-15-17-28(25)43)44-35(26)50(37(53)47-34)33-30(22(2)3)45-36(46-31(33)23(4)5)51(38(54)56-40(7,8)9)39(55)57-41(10,11)12/h13-17,20,22-24H,1,18-19,21H2,2-12H3/t24-/m0/s1
InChIKeyZLZBHXOIPLJUMK-DEOSSOPVSA-N
MW805.35 g/mol
LogP8.18
Rot. Bonds7

About tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 159696309) has the molecular formula C41H50ClFN8O6 and a molecular weight of 805.35 g/mol. Its IUPAC name is tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID159696309
Molecular FormulaC41H50ClFN8O6
Molecular Weight805.35 g/mol
Exact Mass804.35
IUPAC Nametert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C41H50ClFN8O6/c1-13-29(52)48-18-19-49(24(6)21-48)34-26-20-27(42)32(25-16-14-15-17-28(25)43)44-35(26)50(37(53)47-34)33-30(22(2)3)45-36(46-31(33)23(4)5)51(38(54)56-40(7,8)9)39(55)57-41(10,11)12/h13-17,20,22-24H,1,18-19,21H2,2-12H3/t24-/m0/s1
InChIKeyZLZBHXOIPLJUMK-DEOSSOPVSA-N
XLogP8.18
TPSA152.95 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.35
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 140956861
7-(2-Amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
CID 151587420
methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
CID 164624675
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542366
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542385
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542386
1-(4,6-Diisopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)pyrido [2,3-d]pyrimidin-2-one
CID 137542387
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542388
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-1-(4,6-diisopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542406
KRAS G12C inhibitor 61
CID 138460837
4-((2S,5R,M)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluorophenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 138461026
(M)-4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluorophenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 138461124

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 159696309) is tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZLZBHXOIPLJUMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C41H50ClFN8O6/c1-13-29(52)48-18-19-49(24(6)21-48)34-26-20-27(42)32(25-16-14-15-17-28(25)43)44-35(26)50(37(53)47-34)33-30(22(2)3)45-36(46-31(33)23(4)5)51(38(54)56-40(7,8)9)39(55)57-41(10,11)12/h13-17,20,22-24H,1,18-19,21H2,2-12H3/t24-/m0/s1.
What are the key properties of tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 805.35 g/mol, XLogP of 8.18, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 159696309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).