N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide

C28H35N7O2S — CID 139437598

About N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide

N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide (PubChem CID 139437598) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide.

Molecular Properties

• Compound Name: N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide
• PubChem CID: 139437598
• Molecular Formula: C28H35N7O2S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide
• SMILES: CC[C@H](C)N(C)c1nc(-c2c(OC)ncnc2C2CC2)nc(C)c1N/C(C=O)=N/Cc1ccc(SC)cc1
• InChI: InChI=1S/C28H35N7O2S/c1-7-17(2)35(4)27-24(33-22(15-36)29-14-19-8-12-21(38-6)13-9-19)18(3)32-26(34-27)23-25(20-10-11-20)30-16-31-28(23)37-5/h8-9,12-13,15-17,20H,7,10-11,14H2,1-6H3,(H,29,33)/t17-/m0/s1
• InChIKey: KARKOZIKOAQUPF-KRWDZBQOSA-N
• XLogP: 5.29
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide?

The IUPAC name of N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide (CID 139437598) is N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide.

What is the SMILES notation for N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide?

The canonical SMILES for N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide is CC[C@H](C)N(C)c1nc(-c2c(OC)ncnc2C2CC2)nc(C)c1N/C(C=O)=N/Cc1ccc(SC)cc1.

What is the InChIKey of N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide?

The InChIKey is KARKOZIKOAQUPF-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-7-17(2)35(4)27-24(33-22(15-36)29-14-19-8-12-21(38-6)13-9-19)18(3)32-26(34-27)23-25(20-10-11-20)30-16-31-28(23)37-5/h8-9,12-13,15-17,20H,7,10-11,14H2,1-6H3,(H,29,33)/t17-/m0/s1.

What are the key properties of N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide?

N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide has a molecular weight of 533.70 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(4-methylsulfanylphenyl)methyl]-2-oxoethanimidamide is sourced from PubChem (CID 139437598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).