4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride

C40H48ClN11O — CID 159655069

About 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride (PubChem CID 159655069) has the molecular formula C40H48ClN11O and a molecular weight of 734.35 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride
• PubChem CID: 159655069
• Molecular Formula: C40H48ClN11O
• Molecular Weight: 734.35 g/mol
• Exact Mass: 733.37
• IUPAC Name: 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride
• SMILES: CCC1CC(C(=O)CCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C)C1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.Cl
• InChI: InChI=1S/C24H29N5O.C16H18N6.ClH/c1-4-17-12-20(13-17)23(30)8-7-18-5-6-19(11-16(18)2)22-9-10-25-24(28-22)27-21-14-26-29(3)15-21;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;/h5-6,9-11,14-15,17,20H,4,7-8,12-13H2,1-3H3,(H,25,27,28);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);1H
• InChIKey: UVYIYTHGNCZCNL-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 154.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.35
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?

The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride (CID 159655069) is 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride.

What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?

The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride is CCC1CC(C(=O)CCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C)C1.Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN.Cl.

What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?

The InChIKey is UVYIYTHGNCZCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O.C16H18N6.ClH/c1-4-17-12-20(13-17)23(30)8-7-18-5-6-19(11-16(18)2)22-9-10-25-24(28-22)27-21-14-26-29(3)15-21;1-11-7-12(3-4-13(11)8-17)15-5-6-18-16(21-15)20-14-9-19-22(2)10-14;/h5-6,9-11,14-15,17,20H,4,7-8,12-13H2,1-3H3,(H,25,27,28);3-7,9-10H,8,17H2,1-2H3,(H,18,20,21);1H.

What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride has a molecular weight of 734.35 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-(3-ethylcyclobutyl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 159655069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).