5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C31H32N6O5 — CID 118537649

IUPAC5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C(=O)CO)CC1
InChIInChI=1S/C31H32N6O5/c1-40-28-15-20(2-4-26(28)36-8-10-37(11-9-36)29(39)18-38)25-16-24-30(33-19-34-31(24)35-25)21-3-5-27(22(14-21)17-32)42-23-6-12-41-13-7-23/h2-5,14-16,19,23,38H,6-13,18H2,1H3,(H,33,34,35)
InChIKeyCRTQNZPWVJVSDE-UHFFFAOYSA-N
MW568.63 g/mol
LogP3.37
Rot. Bonds7

About 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537649) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537649
Molecular FormulaC31H32N6O5
Molecular Weight568.63 g/mol
Exact Mass568.24
IUPAC Name5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C(=O)CO)CC1
InChIInChI=1S/C31H32N6O5/c1-40-28-15-20(2-4-26(28)36-8-10-37(11-9-36)29(39)18-38)25-16-24-30(33-19-34-31(24)35-25)21-3-5-27(22(14-21)17-32)42-23-6-12-41-13-7-23/h2-5,14-16,19,23,38H,6-13,18H2,1H3,(H,33,34,35)
InChIKeyCRTQNZPWVJVSDE-UHFFFAOYSA-N
XLogP3.37
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537649) is 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C(=O)CO)CC1.
What is the InChIKey of 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CRTQNZPWVJVSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5/c1-40-28-15-20(2-4-26(28)36-8-10-37(11-9-36)29(39)18-38)25-16-24-30(33-19-34-31(24)35-25)21-3-5-27(22(14-21)17-32)42-23-6-12-41-13-7-23/h2-5,14-16,19,23,38H,6-13,18H2,1H3,(H,33,34,35).
What are the key properties of 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 568.63 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).