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

C30H33F2N7 — CID 146603862

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

N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146603862) has the molecular formula C30H33F2N7 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146603862
• Molecular Formula: C30H33F2N7
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.28
• IUPAC Name: N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: C#CC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)C1CCN(CC)CC1
• InChI: InChI=1S/C30H33F2N7/c1-6-23(20-10-12-38(7-2)13-11-20)21-8-9-27(33-16-21)36-30-34-17-25(32)28(37-30)22-14-24(31)29-26(15-22)39(18(3)4)19(5)35-29/h1,8-9,14-18,20,23H,7,10-13H2,2-5H3,(H,33,34,36,37)
• InChIKey: ZRAMOJVQNFBAMB-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146603862) is N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is C#CC(c1ccc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)nc1)C1CCN(CC)CC1.

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

The InChIKey is ZRAMOJVQNFBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7/c1-6-23(20-10-12-38(7-2)13-11-20)21-8-9-27(33-16-21)36-30-34-17-25(32)28(37-30)22-14-24(31)29-26(15-22)39(18(3)4)19(5)35-29/h1,8-9,14-18,20,23H,7,10-13H2,2-5H3,(H,33,34,36,37).

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

N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 529.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(1-ethylpiperidin-4-yl)prop-2-ynyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).