4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol

C27H30N6O — CID 135450042

IUPAC4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol
SMILESOc1ccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)cc1
InChIInChI=1S/C27H30N6O/c34-21-13-11-18(12-14-21)24-25(22-15-16-28-27(31-22)30-20-8-3-4-9-20)33-17-5-10-23(26(33)32-24)29-19-6-1-2-7-19/h5,10-17,19-20,29,34H,1-4,6-9H2,(H,28,30,31)
InChIKeyVAWWTVSHFJTEMP-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.87
Rot. Bonds6

About 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol

4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol (PubChem CID 135450042) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol.

Molecular Properties

Compound Name4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol
PubChem CID135450042
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol
SMILESOc1ccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)cc1
InChIInChI=1S/C27H30N6O/c34-21-13-11-18(12-14-21)24-25(22-15-16-28-27(31-22)30-20-8-3-4-9-20)33-17-5-10-23(26(33)32-24)29-19-6-1-2-7-19/h5,10-17,19-20,29,34H,1-4,6-9H2,(H,28,30,31)
InChIKeyVAWWTVSHFJTEMP-UHFFFAOYSA-N
XLogP5.87
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol?
The IUPAC name of 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol (CID 135450042) is 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol.
What is the SMILES notation for 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol?
The canonical SMILES for 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol is Oc1ccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)cc1.
What is the InChIKey of 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol?
The InChIKey is VAWWTVSHFJTEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c34-21-13-11-18(12-14-21)24-25(22-15-16-28-27(31-22)30-20-8-3-4-9-20)33-17-5-10-23(26(33)32-24)29-19-6-1-2-7-19/h5,10-17,19-20,29,34H,1-4,6-9H2,(H,28,30,31).
What are the key properties of 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol?
4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol has a molecular weight of 454.58 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenol is sourced from PubChem (CID 135450042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).