7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C23H23ClN6O2S — CID 171351055

IUPAC7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5Cl)c4n3)cc2)CC1
InChIInChI=1S/C23H23ClN6O2S/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)26-23-25-16-17-10-11-30(22(17)27-23)33(31,32)21-5-3-2-4-20(21)24/h2-11,16H,12-15H2,1H3,(H,25,26,27)
InChIKeyRFCPPHAPBOHKPX-UHFFFAOYSA-N
MW483.00 g/mol
LogP3.82
Rot. Bonds5

About 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 171351055) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID171351055
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5Cl)c4n3)cc2)CC1
InChIInChI=1S/C23H23ClN6O2S/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)26-23-25-16-17-10-11-30(22(17)27-23)33(31,32)21-5-3-2-4-20(21)24/h2-11,16H,12-15H2,1H3,(H,25,26,27)
InChIKeyRFCPPHAPBOHKPX-UHFFFAOYSA-N
XLogP3.82
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 171351055) is 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5Cl)c4n3)cc2)CC1.
What is the InChIKey of 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RFCPPHAPBOHKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)26-23-25-16-17-10-11-30(22(17)27-23)33(31,32)21-5-3-2-4-20(21)24/h2-11,16H,12-15H2,1H3,(H,25,26,27).
What are the key properties of 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 483.00 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 171351055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).