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

C22H27ClN6O3 — CID 140914607

IUPAC1-(2-aminoethyl)-3-[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(=O)NCCN)C4)cc3n2)cc1Cl
InChIInChI=1S/C22H27ClN6O3/c1-32-20-8-14(13-30)17(10-18(20)23)19-12-29-7-3-16(9-21(29)27-19)28-6-2-15(11-28)26-22(31)25-5-4-24/h3,7-10,12,15,30H,2,4-6,11,13,24H2,1H3,(H2,25,26,31)
InChIKeyCRRQXFLMXPOJHX-UHFFFAOYSA-N
MW458.95 g/mol
LogP1.99
Rot. Bonds7

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

1-(2-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea (PubChem CID 140914607) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea
PubChem CID140914607
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name1-(2-aminoethyl)-3-[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(=O)NCCN)C4)cc3n2)cc1Cl
InChIInChI=1S/C22H27ClN6O3/c1-32-20-8-14(13-30)17(10-18(20)23)19-12-29-7-3-16(9-21(29)27-19)28-6-2-15(11-28)26-22(31)25-5-4-24/h3,7-10,12,15,30H,2,4-6,11,13,24H2,1H3,(H2,25,26,31)
InChIKeyCRRQXFLMXPOJHX-UHFFFAOYSA-N
XLogP1.99
TPSA117.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[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-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea (CID 140914607) is 1-(2-aminoethyl)-3-[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-aminoethyl)-3-[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-aminoethyl)-3-[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(=O)NCCN)C4)cc3n2)cc1Cl.
What is the InChIKey of 1-(2-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea?
The InChIKey is CRRQXFLMXPOJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-32-20-8-14(13-30)17(10-18(20)23)19-12-29-7-3-16(9-21(29)27-19)28-6-2-15(11-28)26-22(31)25-5-4-24/h3,7-10,12,15,30H,2,4-6,11,13,24H2,1H3,(H2,25,26,31).
What are the key properties of 1-(2-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea?
1-(2-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea has a molecular weight of 458.95 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 140914607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).