tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C38H43ClFN7O4 — CID 153292712

IUPACtert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1nc(-c2ccoc2)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C38H43ClFN7O4/c1-20(2)29-32(30(21(3)4)42-33(41-29)24-14-15-50-19-24)47-35-26(16-27(39)31(43-35)25-12-10-11-13-28(25)40)34(44-36(47)48)45-17-23(6)46(18-22(45)5)37(49)51-38(7,8)9/h10-16,19-23H,17-18H2,1-9H3/t22-,23+/m0/s1
InChIKeyLCUYCKNIDCYNPO-XZOQPEGZSA-N
MW716.26 g/mol
LogP8.37
Rot. Bonds6

About tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153292712) has the molecular formula C38H43ClFN7O4 and a molecular weight of 716.26 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153292712
Molecular FormulaC38H43ClFN7O4
Molecular Weight716.26 g/mol
Exact Mass715.30
IUPAC Nametert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC(C)c1nc(-c2ccoc2)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C38H43ClFN7O4/c1-20(2)29-32(30(21(3)4)42-33(41-29)24-14-15-50-19-24)47-35-26(16-27(39)31(43-35)25-12-10-11-13-28(25)40)34(44-36(47)48)45-17-23(6)46(18-22(45)5)37(49)51-38(7,8)9/h10-16,19-23H,17-18H2,1-9H3/t22-,23+/m0/s1
InChIKeyLCUYCKNIDCYNPO-XZOQPEGZSA-N
XLogP8.37
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.26
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 153292712) is tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1nc(-c2ccoc2)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is LCUYCKNIDCYNPO-XZOQPEGZSA-N. The full InChI is InChI=1S/C38H43ClFN7O4/c1-20(2)29-32(30(21(3)4)42-33(41-29)24-14-15-50-19-24)47-35-26(16-27(39)31(43-35)25-12-10-11-13-28(25)40)34(44-36(47)48)45-17-23(6)46(18-22(45)5)37(49)51-38(7,8)9/h10-16,19-23H,17-18H2,1-9H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 716.26 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153292712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).