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

C32H36ClN7O3 — CID 118034069

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

tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate (PubChem CID 118034069) has the molecular formula C32H36ClN7O3 and a molecular weight of 602.14 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate
• PubChem CID: 118034069
• Molecular Formula: C32H36ClN7O3
• Molecular Weight: 602.14 g/mol
• Exact Mass: 601.26
• IUPAC Name: tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate
• SMILES: C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C32H36ClN7O3/c1-5-27(41)35-21-15-13-20(14-16-21)19-40(31(42)43-32(2,3)4)23-10-8-9-22(17-23)36-30-34-18-25(33)29(37-30)28-24-11-6-7-12-26(24)38-39-28/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37)/t22-,23+/m1/s1
• InChIKey: FLHIZUPJPDRZMZ-PKTZIBPZSA-N
• XLogP: 6.96
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.14
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate (CID 118034069) is tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate is C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.

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

The InChIKey is FLHIZUPJPDRZMZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C32H36ClN7O3/c1-5-27(41)35-21-15-13-20(14-16-21)19-40(31(42)43-32(2,3)4)23-10-8-9-22(17-23)36-30-34-18-25(33)29(37-30)28-24-11-6-7-12-26(24)38-39-28/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37)/t22-,23+/m1/s1.

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

tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate has a molecular weight of 602.14 g/mol, XLogP of 6.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 118034069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).