tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C32H44ClN7O3 — CID 164523578

IUPACtert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(N3CCCCC3)nc21
InChIInChI=1S/C32H44ClN7O3/c1-19(2)25-26(20(3)12-13-34-25)40-28-23(16-24(33)29(35-28)37-14-10-9-11-15-37)27(36-30(40)41)38-17-22(5)39(18-21(38)4)31(42)43-32(6,7)8/h12-13,16,19,21-22H,9-11,14-15,17-18H2,1-8H3/t21-,22+/m0/s1
InChIKeyXNKAGSZWPWRGGW-FCHUYYIVSA-N
MW610.20 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 164523578) has the molecular formula C32H44ClN7O3 and a molecular weight of 610.20 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID164523578
Molecular FormulaC32H44ClN7O3
Molecular Weight610.20 g/mol
Exact Mass609.32
IUPAC Nametert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(N3CCCCC3)nc21
InChIInChI=1S/C32H44ClN7O3/c1-19(2)25-26(20(3)12-13-34-25)40-28-23(16-24(33)29(35-28)37-14-10-9-11-15-37)27(36-30(40)41)38-17-22(5)39(18-21(38)4)31(42)43-32(6,7)8/h12-13,16,19,21-22H,9-11,14-15,17-18H2,1-8H3/t21-,22+/m0/s1
InChIKeyXNKAGSZWPWRGGW-FCHUYYIVSA-N
XLogP6.09
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.20
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[(2S)-2-methylpiperidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 175706441
tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 162732726
tert-butyl (2R,5S)-4-[7-(2-amino-3-pyridinyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 164523601
tert-butyl 4-[6-chloro-7-(2-methoxy-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175271164
tert-butyl (2R,5S)-4-[7-(2-amino-3-fluorophenyl)-6-cyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 164523666
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732789
6-chloro-7-cyclopropyl-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292749
tert-butyl (2R,5S)-4-[6-fluoro-7-(2-hydroxyphenyl)-1-[4-methyl-2-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156697833
tert-butyl (3S)-4-[6-chloro-7-(3-fluoro-2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732737
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292544
1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 160689538
tert-butyl 4-[6-chloro-7-(2-fluoro-5-methoxycarbonylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175271251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 164523578) is tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(N3CCCCC3)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XNKAGSZWPWRGGW-FCHUYYIVSA-N. The full InChI is InChI=1S/C32H44ClN7O3/c1-19(2)25-26(20(3)12-13-34-25)40-28-23(16-24(33)29(35-28)37-14-10-9-11-15-37)27(36-30(40)41)38-17-22(5)39(18-21(38)4)31(42)43-32(6,7)8/h12-13,16,19,21-22H,9-11,14-15,17-18H2,1-8H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 610.20 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-piperidin-1-ylpyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 164523578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).