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

C31H36ClFN8O3 — CID 153278595

IUPACtert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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(F)c(-c3nc(N)ccc3Cl)nc21
InChIInChI=1S/C31H36ClFN8O3/c1-16(2)23-26(17(3)10-11-35-23)41-28-19(14-21(33)25(37-28)24-20(32)8-9-22(34)36-24)27(38-29(41)42)40-13-12-39(15-18(40)4)30(43)44-31(5,6)7/h8-11,14,16,18H,12-13,15H2,1-7H3,(H2,34,36)/t18-/m0/s1
InChIKeyOODHRDYLNYAGKF-SFHVURJKSA-N
MW623.13 g/mol
LogP5.49
Rot. Bonds4

About tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 153278595) has the molecular formula C31H36ClFN8O3 and a molecular weight of 623.13 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID153278595
Molecular FormulaC31H36ClFN8O3
Molecular Weight623.13 g/mol
Exact Mass622.26
IUPAC Nametert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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(F)c(-c3nc(N)ccc3Cl)nc21
InChIInChI=1S/C31H36ClFN8O3/c1-16(2)23-26(17(3)10-11-35-23)41-28-19(14-21(33)25(37-28)24-20(32)8-9-22(34)36-24)27(38-29(41)42)40-13-12-39(15-18(40)4)30(43)44-31(5,6)7/h8-11,14,16,18H,12-13,15H2,1-7H3,(H2,34,36)/t18-/m0/s1
InChIKeyOODHRDYLNYAGKF-SFHVURJKSA-N
XLogP5.49
TPSA132.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.13
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 153278595) is tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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(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-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is OODHRDYLNYAGKF-SFHVURJKSA-N. The full InChI is InChI=1S/C31H36ClFN8O3/c1-16(2)23-26(17(3)10-11-35-23)41-28-19(14-21(33)25(37-28)24-20(32)8-9-22(34)36-24)27(38-29(41)42)40-13-12-39(15-18(40)4)30(43)44-31(5,6)7/h8-11,14,16,18H,12-13,15H2,1-7H3,(H2,34,36)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-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 623.13 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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-(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 153278595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).