[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone

C21H25N5O — CID 172893698

IUPAC[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2C3CC2CN(c2cc(C4CC4)ncn2)C3)cc1
InChIInChI=1S/C21H25N5O/c1-24(2)16-7-5-15(6-8-16)21(27)26-17-9-18(26)12-25(11-17)20-10-19(14-3-4-14)22-13-23-20/h5-8,10,13-14,17-18H,3-4,9,11-12H2,1-2H3
InChIKeyRYOQPKFQFAOCOM-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.52
Rot. Bonds4

About [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone

[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 172893698) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID172893698
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2C3CC2CN(c2cc(C4CC4)ncn2)C3)cc1
InChIInChI=1S/C21H25N5O/c1-24(2)16-7-5-15(6-8-16)21(27)26-17-9-18(26)12-25(11-17)20-10-19(14-3-4-14)22-13-23-20/h5-8,10,13-14,17-18H,3-4,9,11-12H2,1-2H3
InChIKeyRYOQPKFQFAOCOM-UHFFFAOYSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone with MolForge

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Related Compounds

6-(benzenesulfonyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172906148
1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-ol
CID 126850197
[1-(6-cyclopropylpyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434882
(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 172882737
N-[1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylacetamide
CID 155974233
6-(3-bromo-2-pyridinyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 175649628
N-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335566
[(3R,5S)-1-(6-cyclopropylpyrimidin-4-yl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
CID 133111471
3-(6-cyclopropylpyrimidin-4-yl)-6-(3,4-dimethoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane
CID 172906372
1-(6-cyclopropylpyrimidin-4-yl)-N,N-dimethylazepan-4-amine
CID 72932666
(2-methoxy-4-pyridinyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 70740617
2-cyclopropyl-N-[1-(6-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylpyrimidin-4-amine
CID 172901438

Frequently Asked Questions

What is the IUPAC name of [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone (CID 172893698) is [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2C3CC2CN(c2cc(C4CC4)ncn2)C3)cc1.
What is the InChIKey of [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is RYOQPKFQFAOCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-24(2)16-7-5-15(6-8-16)21(27)26-17-9-18(26)12-25(11-17)20-10-19(14-3-4-14)22-13-23-20/h5-8,10,13-14,17-18H,3-4,9,11-12H2,1-2H3.
What are the key properties of [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone?
[3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 363.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 172893698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).