[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

C21H25N7O — CID 59718972

IUPAC[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCCC1
InChIInChI=1S/C21H25N7O/c29-20(27-13-3-4-14-27)15-7-9-16(10-8-15)23-21-22-12-11-19(24-21)28-18-6-2-1-5-17(18)25-26-28/h1-2,5-6,11-12,15-16H,3-4,7-10,13-14H2,(H,22,23,24)
InChIKeyKTJOPUTZKZLREI-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.80
Rot. Bonds4

About [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone

[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 59718972) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID59718972
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCCC1
InChIInChI=1S/C21H25N7O/c29-20(27-13-3-4-14-27)15-7-9-16(10-8-15)23-21-22-12-11-19(24-21)28-18-6-2-1-5-17(18)25-26-28/h1-2,5-6,11-12,15-16H,3-4,7-10,13-14H2,(H,22,23,24)
InChIKeyKTJOPUTZKZLREI-UHFFFAOYSA-N
XLogP2.80
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 59718972) is [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is O=C(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCCC1.
What is the InChIKey of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KTJOPUTZKZLREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c29-20(27-13-3-4-14-27)15-7-9-16(10-8-15)23-21-22-12-11-19(24-21)28-18-6-2-1-5-17(18)25-26-28/h1-2,5-6,11-12,15-16H,3-4,7-10,13-14H2,(H,22,23,24).
What are the key properties of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 391.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59718972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).