N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide

C31H37N9O2S — CID 66660417

IUPACN-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncc2cnn(CC3CCCCC3)c2n1)c1cccc(C(CC2CCCCC2)c2ncc3cn[nH]c3n2)c1
InChIInChI=1S/C31H37N9O2S/c41-43(42,39-31-33-17-25-19-35-40(30(25)37-31)20-22-10-5-2-6-11-22)26-13-7-12-23(15-26)27(14-21-8-3-1-4-9-21)29-32-16-24-18-34-38-28(24)36-29/h7,12-13,15-19,21-22,27H,1-6,8-11,14,20H2,(H,33,37,39)(H,32,34,36,38)
InChIKeyNSBFARCCBDCPJR-UHFFFAOYSA-N
MW599.77 g/mol
LogP5.98
Rot. Bonds9

About N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide

N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide (PubChem CID 66660417) has the molecular formula C31H37N9O2S and a molecular weight of 599.77 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide
PubChem CID66660417
Molecular FormulaC31H37N9O2S
Molecular Weight599.77 g/mol
Exact Mass599.28
IUPAC NameN-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncc2cnn(CC3CCCCC3)c2n1)c1cccc(C(CC2CCCCC2)c2ncc3cn[nH]c3n2)c1
InChIInChI=1S/C31H37N9O2S/c41-43(42,39-31-33-17-25-19-35-40(30(25)37-31)20-22-10-5-2-6-11-22)26-13-7-12-23(15-26)27(14-21-8-3-1-4-9-21)29-32-16-24-18-34-38-28(24)36-29/h7,12-13,15-19,21-22,27H,1-6,8-11,14,20H2,(H,33,37,39)(H,32,34,36,38)
InChIKeyNSBFARCCBDCPJR-UHFFFAOYSA-N
XLogP5.98
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide (CID 66660417) is N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide is O=S(=O)(Nc1ncc2cnn(CC3CCCCC3)c2n1)c1cccc(C(CC2CCCCC2)c2ncc3cn[nH]c3n2)c1.
What is the InChIKey of N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
The InChIKey is NSBFARCCBDCPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O2S/c41-43(42,39-31-33-17-25-19-35-40(30(25)37-31)20-22-10-5-2-6-11-22)26-13-7-12-23(15-26)27(14-21-8-3-1-4-9-21)29-32-16-24-18-34-38-28(24)36-29/h7,12-13,15-19,21-22,27H,1-6,8-11,14,20H2,(H,33,37,39)(H,32,34,36,38).
What are the key properties of N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide?
N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide has a molecular weight of 599.77 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3-[2-cyclohexyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 66660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).