(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone

C27H29N5O — CID 154842430

IUPAC(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CC2CCC1C1CN(Cc3ccccc3)CC21
InChIInChI=1S/C27H29N5O/c33-26(20-8-4-9-22(14-20)30-27-28-12-5-13-29-27)32-16-21-10-11-25(32)24-18-31(17-23(21)24)15-19-6-2-1-3-7-19/h1-9,12-14,21,23-25H,10-11,15-18H2,(H,28,29,30)
InChIKeyWGOSCHWHBSUKMG-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.20
Rot. Bonds5

About (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone

(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone (PubChem CID 154842430) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
PubChem CID154842430
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncccn2)c1)N1CC2CCC1C1CN(Cc3ccccc3)CC21
InChIInChI=1S/C27H29N5O/c33-26(20-8-4-9-22(14-20)30-27-28-12-5-13-29-27)32-16-21-10-11-25(32)24-18-31(17-23(21)24)15-19-6-2-1-3-7-19/h1-9,12-14,21,23-25H,10-11,15-18H2,(H,28,29,30)
InChIKeyWGOSCHWHBSUKMG-UHFFFAOYSA-N
XLogP4.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
CID 110076313
6-[3-(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecane-8-carbonyl)phenyl]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one
CID 146135394
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate
CID 140816513
N-(1-benzylpiperidin-4-yl)-3-[(5-phenylpyrimidin-2-yl)amino]benzamide
CID 164590008
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600309
(3-methoxyphenyl)-[(1S,4R,7R)-7-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98750535
N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)quinoxaline-6-carboxamide
CID 167755656
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
[(2S)-2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 129453763

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The IUPAC name of (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone (CID 154842430) is (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone.
What is the SMILES notation for (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The canonical SMILES for (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone is O=C(c1cccc(Nc2ncccn2)c1)N1CC2CCC1C1CN(Cc3ccccc3)CC21.
What is the InChIKey of (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
The InChIKey is WGOSCHWHBSUKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c33-26(20-8-4-9-22(14-20)30-27-28-12-5-13-29-27)32-16-21-10-11-25(32)24-18-31(17-23(21)24)15-19-6-2-1-3-7-19/h1-9,12-14,21,23-25H,10-11,15-18H2,(H,28,29,30).
What are the key properties of (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone?
(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone has a molecular weight of 439.56 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 154842430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).