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

C33H39N9O3 — CID 164523601

IUPACtert-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
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(C#N)c(-c3cccnc3N)nc21
InChIInChI=1S/C33H39N9O3/c1-18(2)25-27(19(3)11-13-36-25)42-30-24(14-22(15-34)26(38-30)23-10-9-12-37-28(23)35)29(39-31(42)43)40-16-21(5)41(17-20(40)4)32(44)45-33(6,7)8/h9-14,18,20-21H,16-17H2,1-8H3,(H2,35,37)/t20-,21+/m0/s1
InChIKeyXQTWXIRUJZHNGR-LEWJYISDSA-N
MW609.74 g/mol
LogP4.96
Rot. Bonds4

About 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

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 (PubChem CID 164523601) has the molecular formula C33H39N9O3 and a molecular weight of 609.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164523601
Molecular FormulaC33H39N9O3
Molecular Weight609.74 g/mol
Exact Mass609.32
IUPAC Nametert-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
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(C#N)c(-c3cccnc3N)nc21
InChIInChI=1S/C33H39N9O3/c1-18(2)25-27(19(3)11-13-36-25)42-30-24(14-22(15-34)26(38-30)23-10-9-12-37-28(23)35)29(39-31(42)43)40-16-21(5)41(17-20(40)4)32(44)45-33(6,7)8/h9-14,18,20-21H,16-17H2,1-8H3,(H2,35,37)/t20-,21+/m0/s1
InChIKeyXQTWXIRUJZHNGR-LEWJYISDSA-N
XLogP4.96
TPSA156.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 4-[6-cyano-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 175271177
tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175271096
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
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 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 164523536
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 8-[6-cyano-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164523560
(3S)-4-[6-cyano-7-(8-methylnaphthalen-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271273
4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271178
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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(C#N)c(-c3cccnc3N)nc21.
What is the InChIKey of 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?
The InChIKey is XQTWXIRUJZHNGR-LEWJYISDSA-N. The full InChI is InChI=1S/C33H39N9O3/c1-18(2)25-27(19(3)11-13-36-25)42-30-24(14-22(15-34)26(38-30)23-10-9-12-37-28(23)35)29(39-31(42)43)40-16-21(5)41(17-20(40)4)32(44)45-33(6,7)8/h9-14,18,20-21H,16-17H2,1-8H3,(H2,35,37)/t20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 609.74 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164523601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).