(1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H27N5O — CID 56914864

IUPAC(1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1cc(N2C[C@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N2C3)n2nccc2n1
InChIInChI=1S/C20H27N5O/c1-13(2)16-9-19(25-18(22-16)6-7-21-25)23-10-14-8-15(12-23)17-4-3-5-20(26)24(17)11-14/h6-7,9,13-15,17H,3-5,8,10-12H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeySVCJSMNKXCJNJZ-VYDXJSESSA-N
MW353.47 g/mol
LogP2.69
Rot. Bonds2

About (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 56914864) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID56914864
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1cc(N2C[C@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N2C3)n2nccc2n1
InChIInChI=1S/C20H27N5O/c1-13(2)16-9-19(25-18(22-16)6-7-21-25)23-10-14-8-15(12-23)17-4-3-5-20(26)24(17)11-14/h6-7,9,13-15,17H,3-5,8,10-12H2,1-2H3/t14-,15+,17+/m1/s1
InChIKeySVCJSMNKXCJNJZ-VYDXJSESSA-N
XLogP2.69
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(2S)-11-(4-methoxypyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153218
(3S)-1-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 95863277
[(3S)-1-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95723617
(1R,2S,9R)-11-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56918570
(1R,2S,9S)-11-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 157101765
4-[1-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]morpholine
CID 56899471
cyclobutyl-[4-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]methanone
CID 56885348
(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56880052
5-propan-2-yl-7-[4-(thian-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
CID 56902534
(1R,2R,9R)-11-(2-ethylpyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195034
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
11-ethyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165351264

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 56914864) is (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)c1cc(N2C[C@H]3C[C@@H](C2)[C@@H]2CCCC(=O)N2C3)n2nccc2n1.
What is the InChIKey of (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is SVCJSMNKXCJNJZ-VYDXJSESSA-N. The full InChI is InChI=1S/C20H27N5O/c1-13(2)16-9-19(25-18(22-16)6-7-21-25)23-10-14-8-15(12-23)17-4-3-5-20(26)24(17)11-14/h6-7,9,13-15,17H,3-5,8,10-12H2,1-2H3/t14-,15+,17+/m1/s1.
What are the key properties of (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 353.47 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R)-11-(5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 56914864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).