4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine

C29H29FN6O — CID 58824630

IUPAC4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine
SMILESCCCOc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)cc1
InChIInChI=1S/C29H29FN6O/c1-4-17-37-24-11-9-23(10-12-24)32-29-31-15-13-25(33-29)28-27(21-5-7-22(30)8-6-21)34-26-18-20(19-35(2)3)14-16-36(26)28/h5-16,18H,4,17,19H2,1-3H3,(H,31,32,33)
InChIKeyJLPPNKYWDFVWKV-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.19
Rot. Bonds9

About 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine

4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine (PubChem CID 58824630) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine
PubChem CID58824630
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine
SMILESCCCOc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)cc1
InChIInChI=1S/C29H29FN6O/c1-4-17-37-24-11-9-23(10-12-24)32-29-31-15-13-25(33-29)28-27(21-5-7-22(30)8-6-21)34-26-18-20(19-35(2)3)14-16-36(26)28/h5-16,18H,4,17,19H2,1-3H3,(H,31,32,33)
InChIKeyJLPPNKYWDFVWKV-UHFFFAOYSA-N
XLogP6.19
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine (CID 58824630) is 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine is CCCOc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)cc1.
What is the InChIKey of 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine?
The InChIKey is JLPPNKYWDFVWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-4-17-37-24-11-9-23(10-12-24)32-29-31-15-13-25(33-29)28-27(21-5-7-22(30)8-6-21)34-26-18-20(19-35(2)3)14-16-36(26)28/h5-16,18H,4,17,19H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine?
4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine has a molecular weight of 496.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-propoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 58824630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).