tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane

C30H39ClN6O2 — CID 144940943

About tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane

tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane (PubChem CID 144940943) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane.

Molecular Properties

• Compound Name: tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane
• PubChem CID: 144940943
• Molecular Formula: C30H39ClN6O2
• Molecular Weight: 551.14 g/mol
• Exact Mass: 550.28
• IUPAC Name: tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane
• SMILES: C1CCCCC1.Cc1ccc(CNC(=O)OC(C)(C)C)nc1.Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C12H9ClN4.C12H18N2O2.C6H12/c13-9-6-16-12(14)17-11(9)8-5-15-10-4-2-1-3-7(8)10;1-9-5-6-10(13-7-9)8-14-11(15)16-12(2,3)4;1-2-4-6-5-3-1/h1-6,15H,(H2,14,16,17);5-7H,8H2,1-4H3,(H,14,15);1-6H2
• InChIKey: CABLFIQVAQDDLG-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 118.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane?

The IUPAC name of tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane (CID 144940943) is tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane.

What is the SMILES notation for tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane?

The canonical SMILES for tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane is C1CCCCC1.Cc1ccc(CNC(=O)OC(C)(C)C)nc1.Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane?

The InChIKey is CABLFIQVAQDDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4.C12H18N2O2.C6H12/c13-9-6-16-12(14)17-11(9)8-5-15-10-4-2-1-3-7(8)10;1-9-5-6-10(13-7-9)8-14-11(15)16-12(2,3)4;1-2-4-6-5-3-1/h1-6,15H,(H2,14,16,17);5-7H,8H2,1-4H3,(H,14,15);1-6H2.

What are the key properties of tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane?

tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane has a molecular weight of 551.14 g/mol, XLogP of 7.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5-methyl-2-pyridinyl)methyl]carbamate;5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;cyclohexane is sourced from PubChem (CID 144940943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).