4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

C28H33FN6 — CID 24887644

IUPAC4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
SMILESCC(C)(C)CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C28H33FN6/c1-28(2,3)12-17-34-14-9-19(10-15-34)21-11-16-35-24(18-21)33-25(20-4-6-22(29)7-5-20)26(35)23-8-13-31-27(30)32-23/h4-8,11,13,16,18-19H,9-10,12,14-15,17H2,1-3H3,(H2,30,31,32)
InChIKeyRTEOZPBJDCKYIE-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.80
Rot. Bonds5

About 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 24887644) has the molecular formula C28H33FN6 and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
PubChem CID24887644
Molecular FormulaC28H33FN6
Molecular Weight472.61 g/mol
Exact Mass472.28
IUPAC Name4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
SMILESCC(C)(C)CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1
InChIInChI=1S/C28H33FN6/c1-28(2,3)12-17-34-14-9-19(10-15-34)21-11-16-35-24(18-21)33-25(20-4-6-22(29)7-5-20)26(35)23-8-13-31-27(30)32-23/h4-8,11,13,16,18-19H,9-10,12,14-15,17H2,1-3H3,(H2,30,31,32)
InChIKeyRTEOZPBJDCKYIE-UHFFFAOYSA-N
XLogP5.80
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (CID 24887644) is 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is CC(C)(C)CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1.
What is the InChIKey of 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is RTEOZPBJDCKYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6/c1-28(2,3)12-17-34-14-9-19(10-15-34)21-11-16-35-24(18-21)33-25(20-4-6-22(29)7-5-20)26(35)23-8-13-31-27(30)32-23/h4-8,11,13,16,18-19H,9-10,12,14-15,17H2,1-3H3,(H2,30,31,32).
What are the key properties of 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 472.61 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[1-(3,3-dimethylbutyl)piperidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 24887644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).