4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide

C26H32N6O3 — CID 66598724

IUPAC4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2noc3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1
InChIInChI=1S/C26H32N6O3/c33-25(28-20-9-10-20)18-7-5-17(6-8-18)21-22-23(35-32-21)24(27-15-16-11-13-34-14-12-16)31-26(30-22)29-19-3-1-2-4-19/h5-8,16,19-20H,1-4,9-15H2,(H,28,33)(H2,27,29,30,31)
InChIKeyPQSUHRCUSXFYEL-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.37
Rot. Bonds8

About 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide

4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide (PubChem CID 66598724) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
PubChem CID66598724
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2noc3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1
InChIInChI=1S/C26H32N6O3/c33-25(28-20-9-10-20)18-7-5-17(6-8-18)21-22-23(35-32-21)24(27-15-16-11-13-34-14-12-16)31-26(30-22)29-19-3-1-2-4-19/h5-8,16,19-20H,1-4,9-15H2,(H,28,33)(H2,27,29,30,31)
InChIKeyPQSUHRCUSXFYEL-UHFFFAOYSA-N
XLogP4.37
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-bromophenyl)-5-chloro-N-(oxan-4-ylmethyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-amine;3-(4-bromophenyl)-5,7-dichloro-[1,2]oxazolo[4,5-d]pyrimidine;4-[5-chloro-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopentanamine;4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid;cyclopropanamine;oxan-4-ylmethanamine
CID 161391931
4-[5-cyclopentyloxy-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]benzoic acid
CID 66598643
4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide
CID 118452767
4-[6-[cyclohexylmethyl(methyl)amino]-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 66615244
N-cyclopropyl-4-(oxolan-3-ylmethylamino)benzamide
CID 43687551
4-[6-bromo-8-(cyclohexylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 88544470
N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 66603602
4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)benzamide
CID 16723002
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
N-cyclopropyl-4-(oxan-3-ylmethylamino)benzamide
CID 63737546
N-cyclopropyl-4-[6-[4-(2-cyclopropylacetyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 162002961
N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66603863

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide (CID 66598724) is 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2noc3c(NCC4CCOCC4)nc(NC4CCCC4)nc23)cc1.
What is the InChIKey of 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
The InChIKey is PQSUHRCUSXFYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c33-25(28-20-9-10-20)18-7-5-17(6-8-18)21-22-23(35-32-21)24(27-15-16-11-13-34-14-12-16)31-26(30-22)29-19-3-1-2-4-19/h5-8,16,19-20H,1-4,9-15H2,(H,28,33)(H2,27,29,30,31).
What are the key properties of 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide has a molecular weight of 476.58 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)-[1,2]oxazolo[4,5-d]pyrimidin-3-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 66598724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).