N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine

C19H25N7 — CID 165156646

IUPACN-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine
SMILESCNCCNC1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1
InChIInChI=1S/C19H25N7/c1-20-6-7-23-15-3-2-8-26(12-15)17-4-5-24-19-18(17)16(11-25-19)14-9-21-13-22-10-14/h4-5,9-11,13,15,20,23H,2-3,6-8,12H2,1H3,(H,24,25)
InChIKeyYMYQDEDOYYQJLG-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.80
Rot. Bonds6

About N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine

N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine (PubChem CID 165156646) has the molecular formula C19H25N7 and a molecular weight of 351.46 g/mol. Its IUPAC name is N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine
PubChem CID165156646
Molecular FormulaC19H25N7
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC NameN-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine
SMILESCNCCNC1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1
InChIInChI=1S/C19H25N7/c1-20-6-7-23-15-3-2-8-26(12-15)17-4-5-24-19-18(17)16(11-25-19)14-9-21-13-22-10-14/h4-5,9-11,13,15,20,23H,2-3,6-8,12H2,1H3,(H,24,25)
InChIKeyYMYQDEDOYYQJLG-UHFFFAOYSA-N
XLogP1.80
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine (CID 165156646) is N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine is CNCCNC1CCCN(c2ccnc3[nH]cc(-c4cncnc4)c23)C1.
What is the InChIKey of N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
The InChIKey is YMYQDEDOYYQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7/c1-20-6-7-23-15-3-2-8-26(12-15)17-4-5-24-19-18(17)16(11-25-19)14-9-21-13-22-10-14/h4-5,9-11,13,15,20,23H,2-3,6-8,12H2,1H3,(H,24,25).
What are the key properties of N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine has a molecular weight of 351.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[1-(3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 165156646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).