tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate

C32H35ClN6O3 — CID 118425898

About tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate

tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate (PubChem CID 118425898) has the molecular formula C32H35ClN6O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate
• PubChem CID: 118425898
• Molecular Formula: C32H35ClN6O3
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.25
• IUPAC Name: tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate
• SMILES: C=CC(=O)N1CCC[C@@H](N(Cc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H35ClN6O3/c1-5-28(40)38-16-8-9-23(20-38)39(31(41)42-32(2,3)4)19-21-12-14-22(15-13-21)36-30-35-18-26(33)29(37-30)25-17-34-27-11-7-6-10-24(25)27/h5-7,10-15,17-18,23,34H,1,8-9,16,19-20H2,2-4H3,(H,35,36,37)/t23-/m1/s1
• InChIKey: MJVWIYHANCGTEX-HSZRJFAPSA-N
• XLogP: 6.94
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate (CID 118425898) is tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate is C=CC(=O)N1CCC[C@@H](N(Cc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)C(=O)OC(C)(C)C)C1.

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

The InChIKey is MJVWIYHANCGTEX-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H35ClN6O3/c1-5-28(40)38-16-8-9-23(20-38)39(31(41)42-32(2,3)4)19-21-12-14-22(15-13-21)36-30-35-18-26(33)29(37-30)25-17-34-27-11-7-6-10-24(25)27/h5-7,10-15,17-18,23,34H,1,8-9,16,19-20H2,2-4H3,(H,35,36,37)/t23-/m1/s1.

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

tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate has a molecular weight of 587.12 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]carbamate is sourced from PubChem (CID 118425898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).