2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine

C27H22N4O — CID 139582787

IUPAC2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(-c2nc(NCC3CC3c3ccccc3)c3oc(-c4ccccc4)nc3n2)cc1
InChIInChI=1S/C27H22N4O/c1-4-10-18(11-5-1)22-16-21(22)17-28-25-23-26(30-24(29-25)19-12-6-2-7-13-19)31-27(32-23)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,28,29,30)
InChIKeyRBISWWCKDWTTCZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.17
Rot. Bonds6

About 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine

2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine (PubChem CID 139582787) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine
PubChem CID139582787
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine
SMILESc1ccc(-c2nc(NCC3CC3c3ccccc3)c3oc(-c4ccccc4)nc3n2)cc1
InChIInChI=1S/C27H22N4O/c1-4-10-18(11-5-1)22-16-21(22)17-28-25-23-26(30-24(29-25)19-12-6-2-7-13-19)31-27(32-23)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,28,29,30)
InChIKeyRBISWWCKDWTTCZ-UHFFFAOYSA-N
XLogP6.17
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine (CID 139582787) is 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine is c1ccc(-c2nc(NCC3CC3c3ccccc3)c3oc(-c4ccccc4)nc3n2)cc1.
What is the InChIKey of 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is RBISWWCKDWTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-4-10-18(11-5-1)22-16-21(22)17-28-25-23-26(30-24(29-25)19-12-6-2-7-13-19)31-27(32-23)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2,(H,28,29,30).
What are the key properties of 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine?
2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 418.50 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-N-[(2-phenylcyclopropyl)methyl]-[1,3]oxazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 139582787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).