N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine

C26H28F2N10 — CID 118700857

About N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine (PubChem CID 118700857) has the molecular formula C26H28F2N10 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine.

Molecular Properties

• Compound Name: N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine
• PubChem CID: 118700857
• Molecular Formula: C26H28F2N10
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(cnn5CN5CCNCC5)n4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H28F2N10/c1-15(2)38-16(3)32-25-18(27)10-17(11-22(25)38)24-19(28)12-30-26(35-24)34-23-5-4-21-20(33-23)13-31-37(21)14-36-8-6-29-7-9-36/h4-5,10-13,15,29H,6-9,14H2,1-3H3,(H,30,33,34,35)
• InChIKey: ONRVKWKAMCXSCM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 101.61 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	518.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine?

The IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine (CID 118700857) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine.

What is the SMILES notation for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine?

The canonical SMILES for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(cnn5CN5CCNCC5)n4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine?

The InChIKey is ONRVKWKAMCXSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N10/c1-15(2)38-16(3)32-25-18(27)10-17(11-22(25)38)24-19(28)12-30-26(35-24)34-23-5-4-21-20(33-23)13-31-37(21)14-36-8-6-29-7-9-36/h4-5,10-13,15,29H,6-9,14H2,1-3H3,(H,30,33,34,35).

What are the key properties of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine?

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine has a molecular weight of 518.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(piperazin-1-ylmethyl)pyrazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 118700857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).