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

C33H36ClFN6O5 — CID 166057693

IUPACtert-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
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc4c3OCO4)nc21
InChIInChI=1S/C33H36ClFN6O5/c1-17(2)25-27(18(3)10-11-36-25)41-30-20(14-21(34)26(37-30)24-22(35)8-9-23-28(24)45-16-44-23)29(38-31(41)42)40-13-12-39(15-19(40)4)32(43)46-33(5,6)7/h8-11,14,17,19H,12-13,15-16H2,1-7H3/t19-/m0/s1
InChIKeyBFMLFVYNUUOIDE-IBGZPJMESA-N
MW651.14 g/mol
LogP6.24
Rot. Bonds4

About 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

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 (PubChem CID 166057693) has the molecular formula C33H36ClFN6O5 and a molecular weight of 651.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166057693
Molecular FormulaC33H36ClFN6O5
Molecular Weight651.14 g/mol
Exact Mass650.24
IUPAC Nametert-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
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc4c3OCO4)nc21
InChIInChI=1S/C33H36ClFN6O5/c1-17(2)25-27(18(3)10-11-36-25)41-30-20(14-21(34)26(37-30)24-22(35)8-9-23-28(24)45-16-44-23)29(38-31(41)42)40-13-12-39(15-19(40)4)32(43)46-33(5,6)7/h8-11,14,17,19H,12-13,15-16H2,1-7H3/t19-/m0/s1
InChIKeyBFMLFVYNUUOIDE-IBGZPJMESA-N
XLogP6.24
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.14
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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

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 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 (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 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-[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-[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
tert-butyl (3S)-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 175116712
(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-[7-(2-ethenylphenyl)-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 168724798
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3c(F)ccc4c3OCO4)nc21.
What is the InChIKey of 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?
The InChIKey is BFMLFVYNUUOIDE-IBGZPJMESA-N. The full InChI is InChI=1S/C33H36ClFN6O5/c1-17(2)25-27(18(3)10-11-36-25)41-30-20(14-21(34)26(37-30)24-22(35)8-9-23-28(24)45-16-44-23)29(38-31(41)42)40-13-12-39(15-19(40)4)32(43)46-33(5,6)7/h8-11,14,17,19H,12-13,15-16H2,1-7H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 651.14 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166057693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).