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

C33H38ClFN6O4 — CID 162732737

IUPACtert-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
SMILESCOc1c(F)cccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C33H38ClFN6O4/c1-18(2)25-27(19(3)12-13-36-25)41-30-22(16-23(34)26(37-30)21-10-9-11-24(35)28(21)44-8)29(38-31(41)42)40-15-14-39(17-20(40)4)32(43)45-33(5,6)7/h9-13,16,18,20H,14-15,17H2,1-8H3/t20-/m0/s1
InChIKeyLVSCBCWSPRKKSE-FQEVSTJZSA-N
MW637.16 g/mol
LogP6.52
Rot. Bonds5

About 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

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 (PubChem CID 162732737) has the molecular formula C33H38ClFN6O4 and a molecular weight of 637.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162732737
Molecular FormulaC33H38ClFN6O4
Molecular Weight637.16 g/mol
Exact Mass636.26
IUPAC Nametert-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
SMILESCOc1c(F)cccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C33H38ClFN6O4/c1-18(2)25-27(19(3)12-13-36-25)41-30-22(16-23(34)26(37-30)21-10-9-11-24(35)28(21)44-8)29(38-31(41)42)40-15-14-39(17-20(40)4)32(43)45-33(5,6)7/h9-13,16,18,20H,14-15,17H2,1-8H3/t20-/m0/s1
InChIKeyLVSCBCWSPRKKSE-FQEVSTJZSA-N
XLogP6.52
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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-[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 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-[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 (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
(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271131
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-1,3-benzodioxol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 166057693
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
6-chloro-4-[(2S)-4-[2-(2,6-dichlorophenoxy)acetyl]-2-methylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 167313951
2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid
CID 175788582
tert-butyl 4-[7-chloro-1-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175116713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(F)cccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.
What is the InChIKey of 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?
The InChIKey is LVSCBCWSPRKKSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H38ClFN6O4/c1-18(2)25-27(19(3)12-13-36-25)41-30-22(16-23(34)26(37-30)21-10-9-11-24(35)28(21)44-8)29(38-31(41)42)40-15-14-39(17-20(40)4)32(43)45-33(5,6)7/h9-13,16,18,20H,14-15,17H2,1-8H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 637.16 g/mol, XLogP of 6.52, 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-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 is sourced from PubChem (CID 162732737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).