1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

C27H28ClN9O — CID 168831925

About 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (PubChem CID 168831925) has the molecular formula C27H28ClN9O and a molecular weight of 530.04 g/mol. Its IUPAC name is 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
• PubChem CID: 168831925
• Molecular Formula: C27H28ClN9O
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.21
• IUPAC Name: 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
• SMILES: CNc1nc2ccccc2n1-c1nc(-c2c(C)nn(-c3cncc(Cl)c3)c2C)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C27H28ClN9O/c1-16-15-38-10-9-35(16)24-12-22(25-17(2)34-37(18(25)3)20-11-19(28)13-30-14-20)32-27(33-24)36-23-8-6-5-7-21(23)31-26(36)29-4/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,29,31)/t16-/m1/s1
• InChIKey: JCFXHPXDZCAFCZ-MRXNPFEDSA-N
• XLogP: 4.60
• TPSA: 98.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The IUPAC name of 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (CID 168831925) is 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.

What is the SMILES notation for 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The canonical SMILES for 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is CNc1nc2ccccc2n1-c1nc(-c2c(C)nn(-c3cncc(Cl)c3)c2C)cc(N2CCOC[C@H]2C)n1.

What is the InChIKey of 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The InChIKey is JCFXHPXDZCAFCZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H28ClN9O/c1-16-15-38-10-9-35(16)24-12-22(25-17(2)34-37(18(25)3)20-11-19(28)13-30-14-20)32-27(33-24)36-23-8-6-5-7-21(23)31-26(36)29-4/h5-8,11-14,16H,9-10,15H2,1-4H3,(H,29,31)/t16-/m1/s1.

What are the key properties of 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine has a molecular weight of 530.04 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(5-chloro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is sourced from PubChem (CID 168831925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).