4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine

C31H31N9O2S — CID 68581701

IUPAC4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIInChI=1S/C31H31N9O2S/c1-21-3-11-26(12-4-21)43(41,42)40-14-13-27-29(33-24-6-5-22-20-32-37-28(22)19-24)35-31(36-30(27)40)34-23-7-9-25(10-8-23)39-17-15-38(2)16-18-39/h3-14,19-20H,15-18H2,1-2H3,(H,32,37)(H2,33,34,35,36)
InChIKeyWRRYIKQCCMXBFS-UHFFFAOYSA-N
MW593.72 g/mol
LogP5.09
Rot. Bonds7

About 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 68581701) has the molecular formula C31H31N9O2S and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID68581701
Molecular FormulaC31H31N9O2S
Molecular Weight593.72 g/mol
Exact Mass593.23
IUPAC Name4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIInChI=1S/C31H31N9O2S/c1-21-3-11-26(12-4-21)43(41,42)40-14-13-27-29(33-24-6-5-22-20-32-37-28(22)19-24)35-31(36-30(27)40)34-23-7-9-25(10-8-23)39-17-15-38(2)16-18-39/h3-14,19-20H,15-18H2,1-2H3,(H,32,37)(H2,33,34,35,36)
InChIKeyWRRYIKQCCMXBFS-UHFFFAOYSA-N
XLogP5.09
TPSA124.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 68581701) is 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is WRRYIKQCCMXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2S/c1-21-3-11-26(12-4-21)43(41,42)40-14-13-27-29(33-24-6-5-22-20-32-37-28(22)19-24)35-31(36-30(27)40)34-23-7-9-25(10-8-23)39-17-15-38(2)16-18-39/h3-14,19-20H,15-18H2,1-2H3,(H,32,37)(H2,33,34,35,36).
What are the key properties of 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 593.72 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 68581701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).