(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone

C20H21N7O — CID 163307854

IUPAC(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone
SMILESNc1ncc2c(n1)C1(CCCN(C(=O)c3cn(-c4ccccc4)nn3)C1)CC2
InChIInChI=1S/C20H21N7O/c21-19-22-11-14-7-9-20(17(14)23-19)8-4-10-26(13-20)18(28)16-12-27(25-24-16)15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H2,21,22,23)
InChIKeyMIEKXPYWYKGYKZ-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.76
Rot. Bonds2

About (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone

(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone (PubChem CID 163307854) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone
PubChem CID163307854
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone
SMILESNc1ncc2c(n1)C1(CCCN(C(=O)c3cn(-c4ccccc4)nn3)C1)CC2
InChIInChI=1S/C20H21N7O/c21-19-22-11-14-7-9-20(17(14)23-19)8-4-10-26(13-20)18(28)16-12-27(25-24-16)15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H2,21,22,23)
InChIKeyMIEKXPYWYKGYKZ-UHFFFAOYSA-N
XLogP1.76
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone?
The IUPAC name of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone (CID 163307854) is (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone.
What is the SMILES notation for (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone?
The canonical SMILES for (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone is Nc1ncc2c(n1)C1(CCCN(C(=O)c3cn(-c4ccccc4)nn3)C1)CC2.
What is the InChIKey of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone?
The InChIKey is MIEKXPYWYKGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c21-19-22-11-14-7-9-20(17(14)23-19)8-4-10-26(13-20)18(28)16-12-27(25-24-16)15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13H2,(H2,21,22,23).
What are the key properties of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone?
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone has a molecular weight of 375.44 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(1-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 163307854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).