tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C32H37ClFN7O3 — CID 146254402

IUPACtert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21
InChIInChI=1S/C32H37ClFN7O3/c1-17(2)20-10-8-9-18(3)27(20)41-29-21(15-23(34)26(37-29)25-22(33)11-12-24(35)36-25)28(38-30(41)42)40-14-13-39(16-19(40)4)31(43)44-32(5,6)7/h8-12,15,17,19H,13-14,16H2,1-7H3,(H2,35,36)/t19-/m0/s1
InChIKeyFSBOVEAPLNXNGN-IBGZPJMESA-N
MW622.15 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146254402) has the molecular formula C32H37ClFN7O3 and a molecular weight of 622.15 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146254402
Molecular FormulaC32H37ClFN7O3
Molecular Weight622.15 g/mol
Exact Mass621.26
IUPAC Nametert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21
InChIInChI=1S/C32H37ClFN7O3/c1-17(2)20-10-8-9-18(3)27(20)41-29-21(15-23(34)26(37-29)25-22(33)11-12-24(35)36-25)28(38-30(41)42)40-14-13-39(16-19(40)4)31(43)44-32(5,6)7/h8-12,15,17,19H,13-14,16H2,1-7H3,(H2,35,36)/t19-/m0/s1
InChIKeyFSBOVEAPLNXNGN-IBGZPJMESA-N
XLogP6.09
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146254402) is tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21.
What is the InChIKey of tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is FSBOVEAPLNXNGN-IBGZPJMESA-N. The full InChI is InChI=1S/C32H37ClFN7O3/c1-17(2)20-10-8-9-18(3)27(20)41-29-21(15-23(34)26(37-29)25-22(33)11-12-24(35)36-25)28(38-30(41)42)40-14-13-39(16-19(40)4)31(43)44-32(5,6)7/h8-12,15,17,19H,13-14,16H2,1-7H3,(H2,35,36)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 622.15 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146254402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).