N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

C27H33FN8 — CID 122667252

IUPACN-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCC(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C27H33FN8/c1-5-35-8-6-19(7-9-35)10-21-14-30-26(15-29-21)34-25-13-23(31-16-32-25)20-11-22(28)27-24(12-20)36(17(2)3)18(4)33-27/h11-17,19H,5-10H2,1-4H3,(H,30,31,32,34)
InChIKeyUQNXGQYESHUBBX-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.33
Rot. Bonds7

About N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine

N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (PubChem CID 122667252) has the molecular formula C27H33FN8 and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
PubChem CID122667252
Molecular FormulaC27H33FN8
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC NameN-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCC(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C27H33FN8/c1-5-35-8-6-19(7-9-35)10-21-14-30-26(15-29-21)34-25-13-23(31-16-32-25)20-11-22(28)27-24(12-20)36(17(2)3)18(4)33-27/h11-17,19H,5-10H2,1-4H3,(H,30,31,32,34)
InChIKeyUQNXGQYESHUBBX-UHFFFAOYSA-N
XLogP5.33
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (CID 122667252) is N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is CCN1CCC(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1.
What is the InChIKey of N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The InChIKey is UQNXGQYESHUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8/c1-5-35-8-6-19(7-9-35)10-21-14-30-26(15-29-21)34-25-13-23(31-16-32-25)20-11-22(28)27-24(12-20)36(17(2)3)18(4)33-27/h11-17,19H,5-10H2,1-4H3,(H,30,31,32,34).
What are the key properties of N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine has a molecular weight of 488.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-ethylpiperidin-4-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 122667252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).