1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

C28H37N9O — CID 167663045

About 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (PubChem CID 167663045) has the molecular formula C28H37N9O and a molecular weight of 515.67 g/mol. Its IUPAC name is 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
• PubChem CID: 167663045
• Molecular Formula: C28H37N9O
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.31
• IUPAC Name: 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
• SMILES: CNc1nc2ccccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C28H37N9O/c1-18-17-38-13-12-35(18)25-14-23(26-19(2)34-36(20(26)3)16-21-8-7-11-30-15-21)32-28(33-25)37-24-10-6-5-9-22(24)31-27(37)29-4/h5-6,9-10,14,18,21,30H,7-8,11-13,15-17H2,1-4H3,(H,29,31)/t18-,21?/m1/s1
• InChIKey: FDQMGFNFJZISFH-ITUIMRKVSA-N
• XLogP: 3.56
• TPSA: 97.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The IUPAC name of 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (CID 167663045) is 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.

What is the SMILES notation for 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The canonical SMILES for 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is CNc1nc2ccccc2n1-c1nc(-c2c(C)nn(CC3CCCNC3)c2C)cc(N2CCOC[C@H]2C)n1.

What is the InChIKey of 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The InChIKey is FDQMGFNFJZISFH-ITUIMRKVSA-N. The full InChI is InChI=1S/C28H37N9O/c1-18-17-38-13-12-35(18)25-14-23(26-19(2)34-36(20(26)3)16-21-8-7-11-30-15-21)32-28(33-25)37-24-10-6-5-9-22(24)31-27(37)29-4/h5-6,9-10,14,18,21,30H,7-8,11-13,15-17H2,1-4H3,(H,29,31)/t18-,21?/m1/s1.

What are the key properties of 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine has a molecular weight of 515.67 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-dimethyl-1-(piperidin-3-ylmethyl)pyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is sourced from PubChem (CID 167663045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).