(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone

C17H19N5O — CID 138010842

IUPAC(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone
SMILESNC12CCCC1CN(C(=O)c1ccnc(-c3ccccn3)n1)C2
InChIInChI=1S/C17H19N5O/c18-17-7-3-4-12(17)10-22(11-17)16(23)14-6-9-20-15(21-14)13-5-1-2-8-19-13/h1-2,5-6,8-9,12H,3-4,7,10-11,18H2
InChIKeyCDFBAWRHOWFIPS-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.49
Rot. Bonds2

About (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone

(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone (PubChem CID 138010842) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone
PubChem CID138010842
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone
SMILESNC12CCCC1CN(C(=O)c1ccnc(-c3ccccn3)n1)C2
InChIInChI=1S/C17H19N5O/c18-17-7-3-4-12(17)10-22(11-17)16(23)14-6-9-20-15(21-14)13-5-1-2-8-19-13/h1-2,5-6,8-9,12H,3-4,7,10-11,18H2
InChIKeyCDFBAWRHOWFIPS-UHFFFAOYSA-N
XLogP1.49
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
[(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone
CID 164631126
(3-hydroxypiperidin-1-yl)-(2-phenylpyrimidin-4-yl)methanone
CID 170207899
4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one
CID 167952116
[(1R,5S)-1-amino-3-azabicyclo[3.2.0]heptan-3-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone
CID 138011938
(3aS,6aR)-2-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682522
pyridin-2-yl-[(3R)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92577676
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(1-methylpyrazol-3-yl)-[(3S)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92567101
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97421592
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155835365
[3-(5-methylsulfonyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 110214384

Frequently Asked Questions

What is the IUPAC name of (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone (CID 138010842) is (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone is NC12CCCC1CN(C(=O)c1ccnc(-c3ccccn3)n1)C2.
What is the InChIKey of (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
The InChIKey is CDFBAWRHOWFIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-17-7-3-4-12(17)10-22(11-17)16(23)14-6-9-20-15(21-14)13-5-1-2-8-19-13/h1-2,5-6,8-9,12H,3-4,7,10-11,18H2.
What are the key properties of (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone has a molecular weight of 309.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 138010842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).