[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone

C22H22N4O — CID 95562830

IUPAC[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESNc1nccc(N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)n1
InChIInChI=1S/C22H22N4O/c23-22-24-11-10-19(25-22)26-12-2-4-16(13-26)21(27)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-11,16H,2,4,6-7,12-13H2,(H2,23,24,25)/t16-/m0/s1
InChIKeyVHZOVJPNBCPKOY-INIZCTEOSA-N
MW358.44 g/mol
LogP3.41
Rot. Bonds3

About [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone

[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone (PubChem CID 95562830) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
PubChem CID95562830
Molecular FormulaC22H22N4O
Molecular Weight358.44 g/mol
Exact Mass358.18
IUPAC Name[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESNc1nccc(N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)n1
InChIInChI=1S/C22H22N4O/c23-22-24-11-10-19(25-22)26-12-2-4-16(13-26)21(27)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-11,16H,2,4,6-7,12-13H2,(H2,23,24,25)/t16-/m0/s1
InChIKeyVHZOVJPNBCPKOY-INIZCTEOSA-N
XLogP3.41
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminopyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 178108022
1-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 95721574
1-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 42197160
1,2-dihydroacenaphthylen-5-yl-[(3S)-1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 42392822
N-cyclopropyl-2-[(3R)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]acetamide
CID 95552342
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]methanone
CID 25274443
1,2-dihydroacenaphthylen-5-yl-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 42507853
ethyl 2-[[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]amino]acetate
CID 45212076
1,2-dihydroacenaphthylen-5-yl(piperidin-3-yl)methanone
CID 56755375
1,2-dihydroacenaphthylen-5-yl-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45190197
3-[(3S)-3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
CID 25449184
1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 45172362

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
The IUPAC name of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone (CID 95562830) is [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone.
What is the SMILES notation for [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
The canonical SMILES for [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone is Nc1nccc(N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)n1.
What is the InChIKey of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
The InChIKey is VHZOVJPNBCPKOY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O/c23-22-24-11-10-19(25-22)26-12-2-4-16(13-26)21(27)18-9-8-15-7-6-14-3-1-5-17(18)20(14)15/h1,3,5,8-11,16H,2,4,6-7,12-13H2,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone?
[(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone has a molecular weight of 358.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-(1,2-dihydroacenaphthylen-5-yl)methanone is sourced from PubChem (CID 95562830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).