methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C26H35N9O — CID 161020140

About methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 161020140) has the molecular formula C26H35N9O and a molecular weight of 489.63 g/mol. Its IUPAC name is methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• PubChem CID: 161020140
• Molecular Formula: C26H35N9O
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.30
• IUPAC Name: methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
• SMILES: C.CC(C)c1cc(Nc2cc(N3CCN[C@@H](C)C3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1
• InChI: InChI=1S/C25H31N9O.CH4/c1-16(2)20-12-23(32-31-20)28-22-13-24(34-10-9-26-17(3)15-34)30-25(29-22)27-14-19-11-21(33-35-19)18-7-5-4-6-8-18;/h4-8,11-13,16-17,26H,9-10,14-15H2,1-3H3,(H3,27,28,29,30,31,32);1H4/t17-;/m0./s1
• InChIKey: TYGHKULDNLHIIK-LMOVPXPDSA-N
• XLogP: 4.77
• TPSA: 119.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The IUPAC name of methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 161020140) is methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The canonical SMILES for methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is C.CC(C)c1cc(Nc2cc(N3CCN[C@@H](C)C3)nc(NCc3cc(-c4ccccc4)no3)n2)n[nH]1.

What is the InChIKey of methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

The InChIKey is TYGHKULDNLHIIK-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H31N9O.CH4/c1-16(2)20-12-23(32-31-20)28-22-13-24(34-10-9-26-17(3)15-34)30-25(29-22)27-14-19-11-21(33-35-19)18-7-5-4-6-8-18;/h4-8,11-13,16-17,26H,9-10,14-15H2,1-3H3,(H3,27,28,29,30,31,32);1H4/t17-;/m0./s1.

What are the key properties of methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?

methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 489.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;6-[(3S)-3-methylpiperazin-1-yl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161020140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).