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

C32H34ClFN6O4 — CID 137278732

IUPACtert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C2CC2)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C32H34ClFN6O4/c1-17-11-12-35-25(19-9-10-19)27(17)40-29-20(15-21(33)26(36-29)24-22(34)7-6-8-23(24)41)28(37-30(40)42)39-14-13-38(16-18(39)2)31(43)44-32(3,4)5/h6-8,11-12,15,18-19,41H,9-10,13-14,16H2,1-5H3
InChIKeyDQUMCKQKKXEAOM-UHFFFAOYSA-N
MW621.11 g/mol
LogP5.97
Rot. Bonds4

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

tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 137278732) has the molecular formula C32H34ClFN6O4 and a molecular weight of 621.11 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID137278732
Molecular FormulaC32H34ClFN6O4
Molecular Weight621.11 g/mol
Exact Mass620.23
IUPAC Nametert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C2CC2)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C32H34ClFN6O4/c1-17-11-12-35-25(19-9-10-19)27(17)40-29-20(15-21(33)26(36-29)24-22(34)7-6-8-23(24)41)28(37-30(40)42)39-14-13-38(16-18(39)2)31(43)44-32(3,4)5/h6-8,11-12,15,18-19,41H,9-10,13-14,16H2,1-5H3
InChIKeyDQUMCKQKKXEAOM-UHFFFAOYSA-N
XLogP5.97
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.11
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-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 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 137278732) is tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C2CC2)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)CC2C)c2cc(Cl)c(-c3c(O)cccc3F)nc21.
What is the InChIKey of tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is DQUMCKQKKXEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN6O4/c1-17-11-12-35-25(19-9-10-19)27(17)40-29-20(15-21(33)26(36-29)24-22(34)7-6-8-23(24)41)28(37-30(40)42)39-14-13-38(16-18(39)2)31(43)44-32(3,4)5/h6-8,11-12,15,18-19,41H,9-10,13-14,16H2,1-5H3.
What are the key properties of tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 621.11 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 137278732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).