4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine

C25H28FN7S — CID 59376684

IUPAC4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3ccnc(Nc4ccc(SC5CCNCC5)cn4)n3)cc2n1C(C)C
InChIInChI=1S/C25H28FN7S/c1-15(2)33-16(3)30-24-20(26)12-17(13-22(24)33)21-8-11-28-25(31-21)32-23-5-4-19(14-29-23)34-18-6-9-27-10-7-18/h4-5,8,11-15,18,27H,6-7,9-10H2,1-3H3,(H,28,29,31,32)
InChIKeyZCUDPYWUCUVHLG-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.50
Rot. Bonds6

About 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine

4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 59376684) has the molecular formula C25H28FN7S and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine
PubChem CID59376684
Molecular FormulaC25H28FN7S
Molecular Weight477.61 g/mol
Exact Mass477.21
IUPAC Name4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3ccnc(Nc4ccc(SC5CCNCC5)cn4)n3)cc2n1C(C)C
InChIInChI=1S/C25H28FN7S/c1-15(2)33-16(3)30-24-20(26)12-17(13-22(24)33)21-8-11-28-25(31-21)32-23-5-4-19(14-29-23)34-18-6-9-27-10-7-18/h4-5,8,11-15,18,27H,6-7,9-10H2,1-3H3,(H,28,29,31,32)
InChIKeyZCUDPYWUCUVHLG-UHFFFAOYSA-N
XLogP5.50
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine (CID 59376684) is 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3ccnc(Nc4ccc(SC5CCNCC5)cn4)n3)cc2n1C(C)C.
What is the InChIKey of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is ZCUDPYWUCUVHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7S/c1-15(2)33-16(3)30-24-20(26)12-17(13-22(24)33)21-8-11-28-25(31-21)32-23-5-4-19(14-29-23)34-18-6-9-27-10-7-18/h4-5,8,11-15,18,27H,6-7,9-10H2,1-3H3,(H,28,29,31,32).
What are the key properties of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine?
4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 477.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-(5-piperidin-4-ylsulfanyl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 59376684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).