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

C29H29FN6O2 — CID 58824584

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)c(OC)c1
InChIInChI=1S/C29H29FN6O2/c1-35(2)18-19-12-14-36-26(15-19)34-27(20-5-8-22(30)9-6-20)28(36)24-11-13-31-29(33-24)32-17-21-7-10-23(37-3)16-25(21)38-4/h5-16H,17-18H2,1-4H3,(H,31,32,33)
InChIKeyWSUIFTOZNGUDGV-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.29
Rot. Bonds9

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

N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 58824584) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
PubChem CID58824584
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)c(OC)c1
InChIInChI=1S/C29H29FN6O2/c1-35(2)18-19-12-14-36-26(15-19)34-27(20-5-8-22(30)9-6-20)28(36)24-11-13-31-29(33-24)32-17-21-7-10-23(37-3)16-25(21)38-4/h5-16H,17-18H2,1-4H3,(H,31,32,33)
InChIKeyWSUIFTOZNGUDGV-UHFFFAOYSA-N
XLogP5.29
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine (CID 58824584) is N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is WSUIFTOZNGUDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-35(2)18-19-12-14-36-26(15-19)34-27(20-5-8-22(30)9-6-20)28(36)24-11-13-31-29(33-24)32-17-21-7-10-23(37-3)16-25(21)38-4/h5-16H,17-18H2,1-4H3,(H,31,32,33).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine?
N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 512.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58824584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).