[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea

C20H22ClN5O3 — CID 140914594

IUPAC[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCC(NC(N)=O)C4)cc3n2)cc1Cl
InChIInChI=1S/C20H22ClN5O3/c1-29-18-6-12(11-27)15(8-16(18)21)17-10-26-5-3-14(7-19(26)24-17)25-4-2-13(9-25)23-20(22)28/h3,5-8,10,13,27H,2,4,9,11H2,1H3,(H3,22,23,28)
InChIKeyWRDNDXDTSMTKRE-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.40
Rot. Bonds5

About [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea

[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea (PubChem CID 140914594) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea
PubChem CID140914594
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCC(NC(N)=O)C4)cc3n2)cc1Cl
InChIInChI=1S/C20H22ClN5O3/c1-29-18-6-12(11-27)15(8-16(18)21)17-10-26-5-3-14(7-19(26)24-17)25-4-2-13(9-25)23-20(22)28/h3,5-8,10,13,27H,2,4,9,11H2,1H3,(H3,22,23,28)
InChIKeyWRDNDXDTSMTKRE-UHFFFAOYSA-N
XLogP2.40
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea?
The IUPAC name of [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea (CID 140914594) is [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea is COc1cc(CO)c(-c2cn3ccc(N4CCC(NC(N)=O)C4)cc3n2)cc1Cl.
What is the InChIKey of [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea?
The InChIKey is WRDNDXDTSMTKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-29-18-6-12(11-27)15(8-16(18)21)17-10-26-5-3-14(7-19(26)24-17)25-4-2-13(9-25)23-20(22)28/h3,5-8,10,13,27H,2,4,9,11H2,1H3,(H3,22,23,28).
What are the key properties of [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea?
[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea has a molecular weight of 415.88 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 140914594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).