tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C34H41N7O3 — CID 162732790

IUPACtert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(C3CC3)c(-c3cccnc3)nc21
InChIInChI=1S/C34H41N7O3/c1-20(2)27-29(21(3)12-14-36-27)41-31-26(17-25(23-10-11-23)28(37-31)24-9-8-13-35-18-24)30(38-32(41)42)40-16-15-39(19-22(40)4)33(43)44-34(5,6)7/h8-9,12-14,17-18,20,22-23H,10-11,15-16,19H2,1-7H3/t22-/m0/s1
InChIKeyBTBRYWVSARXZGG-QFIPXVFZSA-N
MW595.75 g/mol
LogP5.99
Rot. Bonds5

About tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 162732790) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID162732790
Molecular FormulaC34H41N7O3
Molecular Weight595.75 g/mol
Exact Mass595.33
IUPAC Nametert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(C3CC3)c(-c3cccnc3)nc21
InChIInChI=1S/C34H41N7O3/c1-20(2)27-29(21(3)12-14-36-27)41-31-26(17-25(23-10-11-23)28(37-31)24-9-8-13-35-18-24)30(38-32(41)42)40-16-15-39(19-22(40)4)33(43)44-34(5,6)7/h8-9,12-14,17-18,20,22-23H,10-11,15-16,19H2,1-7H3/t22-/m0/s1
InChIKeyBTBRYWVSARXZGG-QFIPXVFZSA-N
XLogP5.99
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-2-one
CID 162732794
(3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-phenylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175307325
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 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 (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
tert-butyl (3S)-4-[6-chloro-7-[2-(2,2-dideuterioethenyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724694
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 (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
tert-butyl (3S)-4-[6-chloro-7-(6-fluoro-1-benzofuran-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155774960
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-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
tert-butyl (3S)-4-[7-[2-(2,2-dideuterioethenyl)phenyl]-6-fluoro-2-oxo-1-[2-propan-2-yl-4-(trideuteriomethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 168724740

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 162732790) is tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(C3CC3)c(-c3cccnc3)nc21.
What is the InChIKey of tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is BTBRYWVSARXZGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-20(2)27-29(21(3)12-14-36-27)41-31-26(17-25(23-10-11-23)28(37-31)24-9-8-13-35-18-24)30(38-32(41)42)40-16-15-39(19-22(40)4)33(43)44-34(5,6)7/h8-9,12-14,17-18,20,22-23H,10-11,15-16,19H2,1-7H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 595.75 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-cyclopropyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 162732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).