N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide

C29H29N5O — CID 155777489

IUPACN,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(C#Cc5ccc(C(=O)N(C)C)cc5)c4c3)cc2)CC1
InChIInChI=1S/C29H29N5O/c1-32(2)29(35)23-7-4-21(5-8-23)6-9-24-19-30-28-27(24)18-25(20-31-28)22-10-12-26(13-11-22)34-16-14-33(3)15-17-34/h4-5,7-8,10-13,18-20H,14-17H2,1-3H3,(H,30,31)
InChIKeyHNBFIXDLZJMYOP-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.08
Rot. Bonds3

About N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide

N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide (PubChem CID 155777489) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide
PubChem CID155777489
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC NameN,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(C#Cc5ccc(C(=O)N(C)C)cc5)c4c3)cc2)CC1
InChIInChI=1S/C29H29N5O/c1-32(2)29(35)23-7-4-21(5-8-23)6-9-24-19-30-28-27(24)18-25(20-31-28)22-10-12-26(13-11-22)34-16-14-33(3)15-17-34/h4-5,7-8,10-13,18-20H,14-17H2,1-3H3,(H,30,31)
InChIKeyHNBFIXDLZJMYOP-UHFFFAOYSA-N
XLogP4.08
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide (CID 155777489) is N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide is CN1CCN(c2ccc(-c3cnc4[nH]cc(C#Cc5ccc(C(=O)N(C)C)cc5)c4c3)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is HNBFIXDLZJMYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-32(2)29(35)23-7-4-21(5-8-23)6-9-24-19-30-28-27(24)18-25(20-31-28)22-10-12-26(13-11-22)34-16-14-33(3)15-17-34/h4-5,7-8,10-13,18-20H,14-17H2,1-3H3,(H,30,31).
What are the key properties of N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide?
N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 463.59 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 155777489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).