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

C24H23ClN8 — CID 57335565

IUPAC4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
SMILESCC(C)n1cc(-c2cnc3[nH]cc(-c4cc(N(C)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIInChI=1S/C24H23ClN8/c1-14(2)33-13-16(11-29-33)15-8-17-18(12-28-23(17)27-10-15)20-9-22(31-24(26)30-20)32(3)21-7-5-4-6-19(21)25/h4-14H,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyDTLPNAVIVZUHNH-UHFFFAOYSA-N
MW458.96 g/mol
LogP5.47
Rot. Bonds5

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

4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine (PubChem CID 57335565) has the molecular formula C24H23ClN8 and a molecular weight of 458.96 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
PubChem CID57335565
Molecular FormulaC24H23ClN8
Molecular Weight458.96 g/mol
Exact Mass458.17
IUPAC Name4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine
SMILESCC(C)n1cc(-c2cnc3[nH]cc(-c4cc(N(C)c5ccccc5Cl)nc(N)n4)c3c2)cn1
InChIInChI=1S/C24H23ClN8/c1-14(2)33-13-16(11-29-33)15-8-17-18(12-28-23(17)27-10-15)20-9-22(31-24(26)30-20)32(3)21-7-5-4-6-19(21)25/h4-14H,1-3H3,(H,27,28)(H2,26,30,31)
InChIKeyDTLPNAVIVZUHNH-UHFFFAOYSA-N
XLogP5.47
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.96
LogP ≤ 55.47
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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine (CID 57335565) is 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine is CC(C)n1cc(-c2cnc3[nH]cc(-c4cc(N(C)c5ccccc5Cl)nc(N)n4)c3c2)cn1.
What is the InChIKey of 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is DTLPNAVIVZUHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8/c1-14(2)33-13-16(11-29-33)15-8-17-18(12-28-23(17)27-10-15)20-9-22(31-24(26)30-20)32(3)21-7-5-4-6-19(21)25/h4-14H,1-3H3,(H,27,28)(H2,26,30,31).
What are the key properties of 4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine?
4-N-(2-chlorophenyl)-4-N-methyl-6-[5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 458.96 g/mol, XLogP of 5.47, 5 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-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 57335565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).