1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C25H26ClN7O3 — CID 56666742

IUPAC1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(CO)cccn23)n1
InChIInChI=1S/C25H26ClN7O3/c1-16(35)31-8-10-32(11-9-31)18-5-6-20(22(12-18)36-2)29-25-28-13-19(26)23(30-25)21-14-27-24-17(15-34)4-3-7-33(21)24/h3-7,12-14,34H,8-11,15H2,1-2H3,(H,28,29,30)
InChIKeyIAWVCLZSKWUVAQ-UHFFFAOYSA-N
MW507.98 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 56666742) has the molecular formula C25H26ClN7O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID56666742
Molecular FormulaC25H26ClN7O3
Molecular Weight507.98 g/mol
Exact Mass507.18
IUPAC Name1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(CO)cccn23)n1
InChIInChI=1S/C25H26ClN7O3/c1-16(35)31-8-10-32(11-9-31)18-5-6-20(22(12-18)36-2)29-25-28-13-19(26)23(30-25)21-14-27-24-17(15-34)4-3-7-33(21)24/h3-7,12-14,34H,8-11,15H2,1-2H3,(H,28,29,30)
InChIKeyIAWVCLZSKWUVAQ-UHFFFAOYSA-N
XLogP3.36
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 56666742) is 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(CO)cccn23)n1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is IAWVCLZSKWUVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O3/c1-16(35)31-8-10-32(11-9-31)18-5-6-20(22(12-18)36-2)29-25-28-13-19(26)23(30-25)21-14-27-24-17(15-34)4-3-7-33(21)24/h3-7,12-14,34H,8-11,15H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 507.98 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-[8-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56666742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).