1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C30H35N5O2 — CID 145030802

IUPAC1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ncc3ccn(C4CCCNCC4)c3n2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C30H35N5O2/c36-27(20-34-15-11-22-5-1-2-6-25(22)19-34)21-37-28-9-3-7-23(17-28)29-32-18-24-12-16-35(30(24)33-29)26-8-4-13-31-14-10-26/h1-3,5-7,9,12,16-18,26-27,31,36H,4,8,10-11,13-15,19-21H2
InChIKeyBRUXKVIPAHAVAY-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.21
Rot. Bonds7

About 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 145030802) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID145030802
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(-c2ncc3ccn(C4CCCNCC4)c3n2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C30H35N5O2/c36-27(20-34-15-11-22-5-1-2-6-25(22)19-34)21-37-28-9-3-7-23(17-28)29-32-18-24-12-16-35(30(24)33-29)26-8-4-13-31-14-10-26/h1-3,5-7,9,12,16-18,26-27,31,36H,4,8,10-11,13-15,19-21H2
InChIKeyBRUXKVIPAHAVAY-UHFFFAOYSA-N
XLogP4.21
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 145030802) is 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(-c2ncc3ccn(C4CCCNCC4)c3n2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is BRUXKVIPAHAVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c36-27(20-34-15-11-22-5-1-2-6-25(22)19-34)21-37-28-9-3-7-23(17-28)29-32-18-24-12-16-35(30(24)33-29)26-8-4-13-31-14-10-26/h1-3,5-7,9,12,16-18,26-27,31,36H,4,8,10-11,13-15,19-21H2.
What are the key properties of 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 497.64 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(azepan-4-yl)pyrrolo[2,3-d]pyrimidin-2-yl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 145030802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).