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

C23H22N8 — CID 57335417

IUPAC4-N-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C23H22N8/c1-3-31(17-7-5-4-6-8-17)21-10-20(28-23(24)29-21)19-13-26-22-18(19)9-15(11-25-22)16-12-27-30(2)14-16/h4-14H,3H2,1-2H3,(H,25,26)(H2,24,28,29)
InChIKeyYFTPBLVHHOAOOB-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.16
Rot. Bonds5

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

4-N-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 57335417) has the molecular formula C23H22N8 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-N-ethyl-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-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID57335417
Molecular FormulaC23H22N8
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-N-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1
InChIInChI=1S/C23H22N8/c1-3-31(17-7-5-4-6-8-17)21-10-20(28-23(24)29-21)19-13-26-22-18(19)9-15(11-25-22)16-12-27-30(2)14-16/h4-14H,3H2,1-2H3,(H,25,26)(H2,24,28,29)
InChIKeyYFTPBLVHHOAOOB-UHFFFAOYSA-N
XLogP4.16
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.16
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-ethyl-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-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine (CID 57335417) is 4-N-ethyl-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-ethyl-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-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine is CCN(c1ccccc1)c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1.
What is the InChIKey of 4-N-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is YFTPBLVHHOAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8/c1-3-31(17-7-5-4-6-8-17)21-10-20(28-23(24)29-21)19-13-26-22-18(19)9-15(11-25-22)16-12-27-30(2)14-16/h4-14H,3H2,1-2H3,(H,25,26)(H2,24,28,29).
What are the key properties of 4-N-ethyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-N-phenylpyrimidine-2,4-diamine?
4-N-ethyl-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 410.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-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 57335417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).