2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

C26H22N6O2S — CID 164664430

IUPAC2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2cc([C@H]3CCCO3)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1
InChIKeyRXOUGZIIVASWRH-OAQYLSRUSA-N
MW482.57 g/mol
LogP4.39
Rot. Bonds4

About 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile

2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 164664430) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
PubChem CID164664430
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
SMILESCn1ncc(-c2cc([C@H]3CCCO3)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIInChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1
InChIKeyRXOUGZIIVASWRH-OAQYLSRUSA-N
XLogP4.39
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile (CID 164664430) is 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is Cn1ncc(-c2cc([C@H]3CCCO3)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is RXOUGZIIVASWRH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1.
What are the key properties of 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile?
2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 482.57 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 164664430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).