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

C29H36F2N8 — CID 135162212

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

5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 135162212) has the molecular formula C29H36F2N8 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 135162212
• Molecular Formula: C29H36F2N8
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: 5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
• SMILES: CCN1CC[C@H](CN(C)Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)C1
• InChI: InChI=1S/C29H36F2N8/c1-6-38-8-7-20(17-38)15-37(5)16-21-12-33-29(34-13-21)36-27-11-23(25(31)14-32-27)22-9-24(30)28-26(10-22)39(18(2)3)19(4)35-28/h9-14,18,20H,6-8,15-17H2,1-5H3,(H,32,33,34,36)/t20-/m1/s1
• InChIKey: ZOLKCKYMMHRHGD-HXUWFJFHSA-N
• XLogP: 5.57
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine (CID 135162212) is 5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine is CCN1CC[C@H](CN(C)Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)C1.

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

The InChIKey is ZOLKCKYMMHRHGD-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36F2N8/c1-6-38-8-7-20(17-38)15-37(5)16-21-12-33-29(34-13-21)36-27-11-23(25(31)14-32-27)22-9-24(30)28-26(10-22)39(18(2)3)19(4)35-28/h9-14,18,20H,6-8,15-17H2,1-5H3,(H,32,33,34,36)/t20-/m1/s1.

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

5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 534.66 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(3R)-1-ethylpyrrolidin-3-yl]methyl-methylamino]methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 135162212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).