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

C22H19ClN8 — CID 57335275

IUPAC4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
SMILESCN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN8/c1-30-12-14(10-27-30)13-7-15-16(11-26-21(15)25-9-13)18-8-20(29-22(24)28-18)31(2)19-6-4-3-5-17(19)23/h3-12H,1-2H3,(H,25,26)(H2,24,28,29)
InChIKeyGAMWBAXKUDYSFI-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.42
Rot. Bonds4

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

4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine (PubChem CID 57335275) has the molecular formula C22H19ClN8 and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
PubChem CID57335275
Molecular FormulaC22H19ClN8
Molecular Weight430.90 g/mol
Exact Mass430.14
IUPAC Name4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
SMILESCN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN8/c1-30-12-14(10-27-30)13-7-15-16(11-26-21(15)25-9-13)18-8-20(29-22(24)28-18)31(2)19-6-4-3-5-17(19)23/h3-12H,1-2H3,(H,25,26)(H2,24,28,29)
InChIKeyGAMWBAXKUDYSFI-UHFFFAOYSA-N
XLogP4.42
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine (CID 57335275) is 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine is CN(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccccc1Cl.
What is the InChIKey of 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is GAMWBAXKUDYSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8/c1-30-12-14(10-27-30)13-7-15-16(11-26-21(15)25-9-13)18-8-20(29-22(24)28-18)31(2)19-6-4-3-5-17(19)23/h3-12H,1-2H3,(H,25,26)(H2,24,28,29).
What are the key properties of 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?
4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 430.90 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 57335275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).