[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone

C24H28ClN5O3 — CID 140914383

IUPAC[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)nc3n2)cc1Cl
InChIInChI=1S/C24H28ClN5O3/c1-33-21-12-17(15-31)18(13-19(21)25)20-14-30-7-6-22(27-24(30)26-20)28-8-10-29(11-9-28)23(32)16-4-2-3-5-16/h6-7,12-14,16,31H,2-5,8-11,15H2,1H3
InChIKeyCBHTUDROZNWPEY-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.39
Rot. Bonds5

About [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone

[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone (PubChem CID 140914383) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone
PubChem CID140914383
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)nc3n2)cc1Cl
InChIInChI=1S/C24H28ClN5O3/c1-33-21-12-17(15-31)18(13-19(21)25)20-14-30-7-6-22(27-24(30)26-20)28-8-10-29(11-9-28)23(32)16-4-2-3-5-16/h6-7,12-14,16,31H,2-5,8-11,15H2,1H3
InChIKeyCBHTUDROZNWPEY-UHFFFAOYSA-N
XLogP3.39
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone (CID 140914383) is [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone is COc1cc(CO)c(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)nc3n2)cc1Cl.
What is the InChIKey of [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone?
The InChIKey is CBHTUDROZNWPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-33-21-12-17(15-31)18(13-19(21)25)20-14-30-7-6-22(27-24(30)26-20)28-8-10-29(11-9-28)23(32)16-4-2-3-5-16/h6-7,12-14,16,31H,2-5,8-11,15H2,1H3.
What are the key properties of [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone?
[4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone has a molecular weight of 469.97 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyrimidin-7-yl]piperazin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 140914383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).