5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine

C26H27F2N7 — CID 146604476

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 146604476) has the molecular formula C26H27F2N7 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 146604476
• Molecular Formula: C26H27F2N7
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.23
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine
• SMILES: C=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)C1CCNC1
• InChI: InChI=1S/C26H27F2N7/c1-14(2)35-16(4)32-25-20(27)9-19(10-22(25)35)24-21(28)13-31-26(34-24)33-23-6-5-17(12-30-23)15(3)18-7-8-29-11-18/h5-6,9-10,12-14,18,29H,3,7-8,11H2,1-2,4H3,(H,30,31,33,34)
• InChIKey: JVIOZBYSRROWCQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine (CID 146604476) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine is C=C(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)C1CCNC1.

What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is JVIOZBYSRROWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7/c1-14(2)35-16(4)32-25-20(27)9-19(10-22(25)35)24-21(28)13-31-26(34-24)33-23-6-5-17(12-30-23)15(3)18-7-8-29-11-18/h5-6,9-10,12-14,18,29H,3,7-8,11H2,1-2,4H3,(H,30,31,33,34).

What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine?

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 475.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-pyrrolidin-3-ylethenyl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 146604476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).