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

C31H34ClN5O3 — CID 122534388

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

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 122534388) has the molecular formula C31H34ClN5O3 and a molecular weight of 560.10 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
• PubChem CID: 122534388
• Molecular Formula: C31H34ClN5O3
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.24
• IUPAC Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1
• InChI: InChI=1S/C31H34ClN5O3/c1-31(2,3)40-30(39)36-21-14-11-20(12-15-21)28(38)34-22-8-6-9-23(17-22)35-29-33-18-26(32)27(37-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23H,6,8-9,13,17H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37)/t22-,23+/m0/s1
• InChIKey: NJOUUENSOBBRLH-XZOQPEGZSA-N
• XLogP: 6.62
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (CID 122534388) is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4=CCc5ccccc54)n3)C2)cc1.

What is the InChIKey of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?

The InChIKey is NJOUUENSOBBRLH-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H34ClN5O3/c1-31(2,3)40-30(39)36-21-14-11-20(12-15-21)28(38)34-22-8-6-9-23(17-22)35-29-33-18-26(32)27(37-29)25-16-13-19-7-4-5-10-24(19)25/h4-5,7,10-12,14-16,18,22-23H,6,8-9,13,17H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37)/t22-,23+/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 560.10 g/mol, XLogP of 6.62, 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-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 122534388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).