tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate

C31H32ClF2N5O3 — CID 122534376

IUPACtert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C31H32ClF2N5O3/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39)
InChIKeyDAVHNCYIOILPBU-UHFFFAOYSA-N
MW596.08 g/mol
LogP6.86
Rot. Bonds6

About tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 122534376) has the molecular formula C31H32ClF2N5O3 and a molecular weight of 596.08 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID122534376
Molecular FormulaC31H32ClF2N5O3
Molecular Weight596.08 g/mol
Exact Mass595.22
IUPAC Nametert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C31H32ClF2N5O3/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39)
InChIKeyDAVHNCYIOILPBU-UHFFFAOYSA-N
XLogP6.86
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate (CID 122534376) is tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)CC(F)(F)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is DAVHNCYIOILPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3/c1-30(2,3)42-29(41)38-20-11-8-19(9-12-20)27(40)36-21-14-22(16-31(33,34)15-21)37-28-35-17-25(32)26(39-28)24-13-10-18-6-4-5-7-23(18)24/h4-9,11-13,17,21-22H,10,14-16H2,1-3H3,(H,36,40)(H,38,41)(H,35,37,39).
What are the key properties of tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 596.08 g/mol, XLogP of 6.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 122534376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).