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

C30H37N7O3S — CID 73356522

IUPACN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N7O3S/c1-35-14-16-36(17-15-35)22-9-11-23(12-10-22)37-19-25(28-29(31)32-20-33-30(28)37)21-8-13-26(27(18-21)40-2)34-41(38,39)24-6-4-3-5-7-24/h3-8,13,18-20,22-23,34H,9-12,14-17H2,1-2H3,(H2,31,32,33)
InChIKeyPBHLCYDKXKGQAQ-UHFFFAOYSA-N
MW575.74 g/mol
LogP4.22
Rot. Bonds7

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

N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide (PubChem CID 73356522) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 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-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide
PubChem CID73356522
Molecular FormulaC30H37N7O3S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC NameN-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N7O3S/c1-35-14-16-36(17-15-35)22-9-11-23(12-10-22)37-19-25(28-29(31)32-20-33-30(28)37)21-8-13-26(27(18-21)40-2)34-41(38,39)24-6-4-3-5-7-24/h3-8,13,18-20,22-23,34H,9-12,14-17H2,1-2H3,(H2,31,32,33)
InChIKeyPBHLCYDKXKGQAQ-UHFFFAOYSA-N
XLogP4.22
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methoxyphenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide (CID 73356522) is N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide.
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-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide is COc1cc(-c2cn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide?
The InChIKey is PBHLCYDKXKGQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-35-14-16-36(17-15-35)22-9-11-23(12-10-22)37-19-25(28-29(31)32-20-33-30(28)37)21-8-13-26(27(18-21)40-2)34-41(38,39)24-6-4-3-5-7-24/h3-8,13,18-20,22-23,34H,9-12,14-17H2,1-2H3,(H2,31,32,33).
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-methoxyphenyl]benzenesulfonamide?
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]benzenesulfonamide has a molecular weight of 575.74 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 73356522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).