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

C27H35N9O2S — CID 139437714

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

N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide (PubChem CID 139437714) has the molecular formula C27H35N9O2S and a molecular weight of 549.71 g/mol. Its IUPAC name is N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide
• PubChem CID: 139437714
• Molecular Formula: C27H35N9O2S
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide
• SMILES: CCSc1cnc(C/N=C(\C=O)Nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2N(C)[C@H](C)CC)nc1
• InChI: InChI=1S/C27H35N9O2S/c1-7-16(3)36(5)26-23(34-21(14-37)30-13-20-28-11-19(12-29-20)39-8-2)17(4)33-25(35-26)22-24(18-9-10-18)31-15-32-27(22)38-6/h11-12,14-16,18H,7-10,13H2,1-6H3,(H,30,34)/t16-/m1/s1
• InChIKey: BSMXRUABGHLZAP-MRXNPFEDSA-N
• XLogP: 4.47
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide?

The IUPAC name of N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide (CID 139437714) is N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide.

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

The canonical SMILES for N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide is CCSc1cnc(C/N=C(\C=O)Nc2c(C)nc(-c3c(OC)ncnc3C3CC3)nc2N(C)[C@H](C)CC)nc1.

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

The InChIKey is BSMXRUABGHLZAP-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H35N9O2S/c1-7-16(3)36(5)26-23(34-21(14-37)30-13-20-28-11-19(12-29-20)39-8-2)17(4)33-25(35-26)22-24(18-9-10-18)31-15-32-27(22)38-6/h11-12,14-16,18H,7-10,13H2,1-6H3,(H,30,34)/t16-/m1/s1.

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

N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide has a molecular weight of 549.71 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-butan-2-yl]-methylamino]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-methylpyrimidin-5-yl]-N'-[(5-ethylsulfanylpyrimidin-2-yl)methyl]-2-oxoethanimidamide is sourced from PubChem (CID 139437714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).