N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide

C29H32Cl2FN7O2S — CID 142649818

IUPACN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(Cl)c(Cl)c5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H32Cl2FN7O2S/c1-37-10-12-38(13-11-37)19-3-5-20(6-4-19)39-16-22(27-28(33)34-17-35-29(27)39)18-2-9-26(25(32)14-18)36-42(40,41)21-7-8-23(30)24(31)15-21/h2,7-9,14-17,19-20,36H,3-6,10-13H2,1H3,(H2,33,34,35)
InChIKeyHWYYJOGTBZKHIR-UHFFFAOYSA-N
MW632.59 g/mol
LogP5.66
Rot. Bonds6

About N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 142649818) has the molecular formula C29H32Cl2FN7O2S and a molecular weight of 632.59 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide
PubChem CID142649818
Molecular FormulaC29H32Cl2FN7O2S
Molecular Weight632.59 g/mol
Exact Mass631.17
IUPAC NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(Cl)c(Cl)c5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H32Cl2FN7O2S/c1-37-10-12-38(13-11-37)19-3-5-20(6-4-19)39-16-22(27-28(33)34-17-35-29(27)39)18-2-9-26(25(32)14-18)36-42(40,41)21-7-8-23(30)24(31)15-21/h2,7-9,14-17,19-20,36H,3-6,10-13H2,1H3,(H2,33,34,35)
InChIKeyHWYYJOGTBZKHIR-UHFFFAOYSA-N
XLogP5.66
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide (CID 142649818) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide is CN1CCN(C2CCC(n3cc(-c4ccc(NS(=O)(=O)c5ccc(Cl)c(Cl)c5)c(F)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is HWYYJOGTBZKHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN7O2S/c1-37-10-12-38(13-11-37)19-3-5-20(6-4-19)39-16-22(27-28(33)34-17-35-29(27)39)18-2-9-26(25(32)14-18)36-42(40,41)21-7-8-23(30)24(31)15-21/h2,7-9,14-17,19-20,36H,3-6,10-13H2,1H3,(H2,33,34,35).
What are the key properties of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide?
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 632.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 142649818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).