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

C29H32ClN7O3 — CID 118034097

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

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 118034097) has the molecular formula C29H32ClN7O3 and a molecular weight of 562.07 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
• PubChem CID: 118034097
• Molecular Formula: C29H32ClN7O3
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.23
• IUPAC Name: tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-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(-c4n[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C29H32ClN7O3/c1-29(2,3)40-28(39)34-18-13-11-17(12-14-18)26(38)32-19-7-6-8-20(15-19)33-27-31-16-22(30)25(35-27)24-21-9-4-5-10-23(21)36-37-24/h4-5,9-14,16,19-20H,6-8,15H2,1-3H3,(H,32,38)(H,34,39)(H,36,37)(H,31,33,35)/t19-,20+/m0/s1
• InChIKey: YQBLFOBANGDFRG-VQTJNVASSA-N
• XLogP: 6.17
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate (CID 118034097) is tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-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-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-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(-c4n[nH]c5ccccc45)n3)C2)cc1.

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

The InChIKey is YQBLFOBANGDFRG-VQTJNVASSA-N. The full InChI is InChI=1S/C29H32ClN7O3/c1-29(2,3)40-28(39)34-18-13-11-17(12-14-18)26(38)32-19-7-6-8-20(15-19)33-27-31-16-22(30)25(35-27)24-21-9-4-5-10-23(21)36-37-24/h4-5,9-14,16,19-20H,6-8,15H2,1-3H3,(H,32,38)(H,34,39)(H,36,37)(H,31,33,35)/t19-,20+/m0/s1.

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

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 562.07 g/mol, XLogP of 6.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 118034097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).