4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C25H27N9O4S2 — CID 25195904

IUPAC4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cnn(S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C25H27N9O4S2/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38/h3-10,15-16H,11-14H2,1-2H3,(H3,26,28,29,30,31)
InChIKeyCKSNURPBQJSTFF-UHFFFAOYSA-N
MW581.68 g/mol
LogP2.68
Rot. Bonds7

About 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 25195904) has the molecular formula C25H27N9O4S2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID25195904
Molecular FormulaC25H27N9O4S2
Molecular Weight581.68 g/mol
Exact Mass581.16
IUPAC Name4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cnn(S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1
InChIInChI=1S/C25H27N9O4S2/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38/h3-10,15-16H,11-14H2,1-2H3,(H3,26,28,29,30,31)
InChIKeyCKSNURPBQJSTFF-UHFFFAOYSA-N
XLogP2.68
TPSA158.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 25195904) is 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CS(=O)(=O)N1CCN(c2ccc(Nc3nc(Nc4ccc5cnn(S(C)(=O)=O)c5c4)c4cc[nH]c4n3)cc2)CC1.
What is the InChIKey of 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is CKSNURPBQJSTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O4S2/c1-39(35,36)33-13-11-32(12-14-33)20-7-5-18(6-8-20)29-25-30-23-21(9-10-26-23)24(31-25)28-19-4-3-17-16-27-34(22(17)15-19)40(2,37)38/h3-10,15-16H,11-14H2,1-2H3,(H3,26,28,29,30,31).
What are the key properties of 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 581.68 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methylsulfonylindazol-6-yl)-2-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 25195904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).