4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine

C22H20N8 — CID 57335416

IUPAC4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C22H20N8/c1-29-13-15(11-26-29)14-8-17-18(12-25-21(17)24-10-14)19-9-20(28-22(23)27-19)30(2)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25)(H2,23,27,28)
InChIKeySDXSOZQUISXZFG-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.77
Rot. Bonds4

About 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine

4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 57335416) has the molecular formula C22H20N8 and a molecular weight of 396.46 g/mol. Its IUPAC name is 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID57335416
Molecular FormulaC22H20N8
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C22H20N8/c1-29-13-15(11-26-29)14-8-17-18(12-25-21(17)24-10-14)19-9-20(28-22(23)27-19)30(2)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25)(H2,23,27,28)
InChIKeySDXSOZQUISXZFG-UHFFFAOYSA-N
XLogP3.77
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-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 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine (CID 57335416) is 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine is CN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1.
What is the InChIKey of 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is SDXSOZQUISXZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8/c1-29-13-15(11-26-29)14-8-17-18(12-25-21(17)24-10-14)19-9-20(28-22(23)27-19)30(2)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,24,25)(H2,23,27,28).
What are the key properties of 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine?
4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 396.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 57335416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).