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

C28H34F2N8 — CID 163984482

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

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine (PubChem CID 163984482) has the molecular formula C28H34F2N8 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine
• PubChem CID: 163984482
• Molecular Formula: C28H34F2N8
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.29
• IUPAC Name: N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine
• SMILES: CNCC[C@H]1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)C1
• InChI: InChI=1S/C28H34F2N8/c1-17(2)38-18(3)35-27-23(29)9-21(10-25(27)38)22-11-26(32-14-24(22)30)36-28-33-12-20(13-34-28)16-37-8-6-19(15-37)5-7-31-4/h9-14,17,19,31H,5-8,15-16H2,1-4H3,(H,32,33,34,36)/t19-/m0/s1
• InChIKey: TVBPENLPKMLHHO-IBGZPJMESA-N
• XLogP: 5.23
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine (CID 163984482) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine.

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

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

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

The InChIKey is TVBPENLPKMLHHO-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34F2N8/c1-17(2)38-18(3)35-27-23(29)9-21(10-25(27)38)22-11-26(32-14-24(22)30)36-28-33-12-20(13-34-28)16-37-8-6-19(15-37)5-7-31-4/h9-14,17,19,31H,5-8,15-16H2,1-4H3,(H,32,33,34,36)/t19-/m0/s1.

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

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 520.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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)-2-pyridinyl]-5-[[(3S)-3-[2-(methylamino)ethyl]pyrrolidin-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 163984482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).