N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine

C31H35N9OS — CID 59295276

About N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine

N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 59295276) has the molecular formula C31H35N9OS and a molecular weight of 581.75 g/mol. Its IUPAC name is N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 59295276
• Molecular Formula: C31H35N9OS
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.27
• IUPAC Name: N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: Cc1cc(-c2cnc(Nc3cnc(CN4CCC(c5nc6ccccc6o5)CC4)cn3)s2)nc(NC2CCCCC2)n1
• InChI: InChI=1S/C31H35N9OS/c1-20-15-25(38-30(35-20)36-22-7-3-2-4-8-22)27-17-34-31(42-27)39-28-18-32-23(16-33-28)19-40-13-11-21(12-14-40)29-37-24-9-5-6-10-26(24)41-29/h5-6,9-10,15-18,21-22H,2-4,7-8,11-14,19H2,1H3,(H,33,34,39)(H,35,36,38)
• InChIKey: UMHUQRQVMAZQCY-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine (CID 59295276) is N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine is Cc1cc(-c2cnc(Nc3cnc(CN4CCC(c5nc6ccccc6o5)CC4)cn3)s2)nc(NC2CCCCC2)n1.

What is the InChIKey of N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is UMHUQRQVMAZQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9OS/c1-20-15-25(38-30(35-20)36-22-7-3-2-4-8-22)27-17-34-31(42-27)39-28-18-32-23(16-33-28)19-40-13-11-21(12-14-40)29-37-24-9-5-6-10-26(24)41-29/h5-6,9-10,15-18,21-22H,2-4,7-8,11-14,19H2,1H3,(H,33,34,39)(H,35,36,38).

What are the key properties of N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine?

N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 581.75 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]pyrazin-2-yl]-5-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59295276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).