tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C34H38ClFN6O3 — CID 164523611

IUPACtert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCc1ccc(F)c(-c2nc3c(cc2Cl)c(N2CC4CCC2CN4C(=O)OC(C)(C)C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1
InChIInChI=1S/C34H38ClFN6O3/c1-18(2)27-29(20(4)12-13-37-27)42-31-24(15-25(35)28(38-31)23-14-19(3)8-11-26(23)36)30(39-32(42)43)40-16-22-10-9-21(40)17-41(22)33(44)45-34(5,6)7/h8,11-15,18,21-22H,9-10,16-17H2,1-7H3
InChIKeyBIYMTTGYZXICML-UHFFFAOYSA-N
MW633.17 g/mol
LogP6.96
Rot. Bonds4

About tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 164523611) has the molecular formula C34H38ClFN6O3 and a molecular weight of 633.17 g/mol. Its IUPAC name is tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID164523611
Molecular FormulaC34H38ClFN6O3
Molecular Weight633.17 g/mol
Exact Mass632.27
IUPAC Nametert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCc1ccc(F)c(-c2nc3c(cc2Cl)c(N2CC4CCC2CN4C(=O)OC(C)(C)C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1
InChIInChI=1S/C34H38ClFN6O3/c1-18(2)27-29(20(4)12-13-37-27)42-31-24(15-25(35)28(38-31)23-14-19(3)8-11-26(23)36)30(39-32(42)43)40-16-22-10-9-21(40)17-41(22)33(44)45-34(5,6)7/h8,11-15,18,21-22H,9-10,16-17H2,1-7H3
InChIKeyBIYMTTGYZXICML-UHFFFAOYSA-N
XLogP6.96
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.17
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 164523611) is tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is Cc1ccc(F)c(-c2nc3c(cc2Cl)c(N2CC4CCC2CN4C(=O)OC(C)(C)C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1.
What is the InChIKey of tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BIYMTTGYZXICML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClFN6O3/c1-18(2)27-29(20(4)12-13-37-27)42-31-24(15-25(35)28(38-31)23-14-19(3)8-11-26(23)36)30(39-32(42)43)40-16-22-10-9-21(40)17-41(22)33(44)45-34(5,6)7/h8,11-15,18,21-22H,9-10,16-17H2,1-7H3.
What are the key properties of tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 633.17 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-chloro-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 164523611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).