(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

C25H35N5O — CID 110071903

IUPAC(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCC(C)c1ncc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1
InChIInChI=1S/C25H35N5O/c1-17(2)24-27-13-20(14-28-24)25(31)29-15-19-7-5-6-8-23(19)26-12-11-21-9-10-22(16-29)30(21)18(3)4/h5-8,13-14,17-18,21-22,26H,9-12,15-16H2,1-4H3/t21-,22+/m1/s1
InChIKeyJSXHTBFJHNOXRU-YADHBBJMSA-N
MW421.59 g/mol
LogP4.30
Rot. Bonds3

About (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (PubChem CID 110071903) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.

Molecular Properties

Compound Name(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
PubChem CID110071903
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCC(C)c1ncc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1
InChIInChI=1S/C25H35N5O/c1-17(2)24-27-13-20(14-28-24)25(31)29-15-19-7-5-6-8-23(19)26-12-11-21-9-10-22(16-29)30(21)18(3)4/h5-8,13-14,17-18,21-22,26H,9-12,15-16H2,1-4H3/t21-,22+/m1/s1
InChIKeyJSXHTBFJHNOXRU-YADHBBJMSA-N
XLogP4.30
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone with MolForge

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Related Compounds

(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071900
[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-4-yl)methanone
CID 110071885
(3-fluorophenyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071915
[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071916
(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071891
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069815
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]propan-1-one
CID 110069777
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
CID 110075347
1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
CID 133073864

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The IUPAC name of (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (CID 110071903) is (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.
What is the SMILES notation for (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The canonical SMILES for (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is CC(C)c1ncc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1.
What is the InChIKey of (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The InChIKey is JSXHTBFJHNOXRU-YADHBBJMSA-N. The full InChI is InChI=1S/C25H35N5O/c1-17(2)24-27-13-20(14-28-24)25(31)29-15-19-7-5-6-8-23(19)26-12-11-21-9-10-22(16-29)30(21)18(3)4/h5-8,13-14,17-18,21-22,26H,9-12,15-16H2,1-4H3/t21-,22+/m1/s1.
What are the key properties of (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
(2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone has a molecular weight of 421.59 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is sourced from PubChem (CID 110071903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).