1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol

C25H23N5O — CID 162745142

IUPAC1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol
SMILESOC1=C(N2CCc3ccccc3C2)C=CN(c2cc(Nc3ccccc3)ncn2)C=C1
InChIInChI=1S/C25H23N5O/c31-23-12-15-29(25-16-24(26-18-27-25)28-21-8-2-1-3-9-21)14-11-22(23)30-13-10-19-6-4-5-7-20(19)17-30/h1-9,11-12,14-16,18,31H,10,13,17H2,(H,26,27,28)
InChIKeyPJILMHMOBJXVPR-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.90
Rot. Bonds4

About 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol

1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol (PubChem CID 162745142) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol.

Molecular Properties

Compound Name1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol
PubChem CID162745142
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol
SMILESOC1=C(N2CCc3ccccc3C2)C=CN(c2cc(Nc3ccccc3)ncn2)C=C1
InChIInChI=1S/C25H23N5O/c31-23-12-15-29(25-16-24(26-18-27-25)28-21-8-2-1-3-9-21)14-11-22(23)30-13-10-19-6-4-5-7-20(19)17-30/h1-9,11-12,14-16,18,31H,10,13,17H2,(H,26,27,28)
InChIKeyPJILMHMOBJXVPR-UHFFFAOYSA-N
XLogP4.90
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112861244
N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-4-amine
CID 112861254
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
N-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863373
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745130
4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 163508269
[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,5-dimethylphenyl)-2-methylpyrimidin-4-amine
CID 112873848
N-butan-2-yl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112855480

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol?
The IUPAC name of 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol (CID 162745142) is 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol.
What is the SMILES notation for 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol?
The canonical SMILES for 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol is OC1=C(N2CCc3ccccc3C2)C=CN(c2cc(Nc3ccccc3)ncn2)C=C1.
What is the InChIKey of 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol?
The InChIKey is PJILMHMOBJXVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c31-23-12-15-29(25-16-24(26-18-27-25)28-21-8-2-1-3-9-21)14-11-22(23)30-13-10-19-6-4-5-7-20(19)17-30/h1-9,11-12,14-16,18,31H,10,13,17H2,(H,26,27,28).
What are the key properties of 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol?
1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol has a molecular weight of 409.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-anilinopyrimidin-4-yl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)azepin-4-ol is sourced from PubChem (CID 162745142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).