[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate

C25H24N8O3 — CID 175191252

IUPAC[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate
SMILESNC(=O)Oc1ccccc1NC(=O)c1ccc(Nc2nccc(-c3cn(C4CCCC4)nn3)n2)cc1
InChIInChI=1S/C25H24N8O3/c26-24(35)36-22-8-4-3-7-20(22)29-23(34)16-9-11-17(12-10-16)28-25-27-14-13-19(30-25)21-15-33(32-31-21)18-5-1-2-6-18/h3-4,7-15,18H,1-2,5-6H2,(H2,26,35)(H,29,34)(H,27,28,30)
InChIKeyBKTHANUSZMQHCL-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.30
Rot. Bonds7

About [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate

[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate (PubChem CID 175191252) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate.

Molecular Properties

Compound Name[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate
PubChem CID175191252
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate
SMILESNC(=O)Oc1ccccc1NC(=O)c1ccc(Nc2nccc(-c3cn(C4CCCC4)nn3)n2)cc1
InChIInChI=1S/C25H24N8O3/c26-24(35)36-22-8-4-3-7-20(22)29-23(34)16-9-11-17(12-10-16)28-25-27-14-13-19(30-25)21-15-33(32-31-21)18-5-1-2-6-18/h3-4,7-15,18H,1-2,5-6H2,(H2,26,35)(H,29,34)(H,27,28,30)
InChIKeyBKTHANUSZMQHCL-UHFFFAOYSA-N
XLogP4.30
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate?
The IUPAC name of [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate (CID 175191252) is [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate.
What is the SMILES notation for [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate?
The canonical SMILES for [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate is NC(=O)Oc1ccccc1NC(=O)c1ccc(Nc2nccc(-c3cn(C4CCCC4)nn3)n2)cc1.
What is the InChIKey of [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate?
The InChIKey is BKTHANUSZMQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c26-24(35)36-22-8-4-3-7-20(22)29-23(34)16-9-11-17(12-10-16)28-25-27-14-13-19(30-25)21-15-33(32-31-21)18-5-1-2-6-18/h3-4,7-15,18H,1-2,5-6H2,(H2,26,35)(H,29,34)(H,27,28,30).
What are the key properties of [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate?
[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate has a molecular weight of 484.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate is sourced from PubChem (CID 175191252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).