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

C29H30N6O2 — CID 118537519

IUPAC5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N6O2/c1-34-10-12-35(13-11-34)23-5-2-20(3-6-23)26-17-25-28(31-19-32-29(25)33-26)21-4-7-27(22(16-21)18-30)37-24-8-14-36-15-9-24/h2-7,16-17,19,24H,8-15H2,1H3,(H,31,32,33)
InChIKeySRGAHDUUSDDCQN-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.47
Rot. Bonds5

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

5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537519) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537519
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N6O2/c1-34-10-12-35(13-11-34)23-5-2-20(3-6-23)26-17-25-28(31-19-32-29(25)33-26)21-4-7-27(22(16-21)18-30)37-24-8-14-36-15-9-24/h2-7,16-17,19,24H,8-15H2,1H3,(H,31,32,33)
InChIKeySRGAHDUUSDDCQN-UHFFFAOYSA-N
XLogP4.47
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537519) is 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is SRGAHDUUSDDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-34-10-12-35(13-11-34)23-5-2-20(3-6-23)26-17-25-28(31-19-32-29(25)33-26)21-4-7-27(22(16-21)18-30)37-24-8-14-36-15-9-24/h2-7,16-17,19,24H,8-15H2,1H3,(H,31,32,33).
What are the key properties of 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 494.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).