4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine

C38H52N8S2 — CID 123137294

IUPAC4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine
SMILESCCCCCCNc1nc(SCCN)cc(C2C(c3ccccc3)C(c3cc(SCCN)nc(NCCCC)n3)C2c2ccccc2)n1
InChIInChI=1S/C38H52N8S2/c1-3-5-7-14-22-42-38-44-30(26-32(46-38)48-24-20-40)36-33(27-15-10-8-11-16-27)35(34(36)28-17-12-9-13-18-28)29-25-31(47-23-19-39)45-37(43-29)41-21-6-4-2/h8-13,15-18,25-26,33-36H,3-7,14,19-24,39-40H2,1-2H3,(H,41,43,45)(H,42,44,46)
InChIKeyVCZXKVNOEJDQDR-UHFFFAOYSA-N
MW685.02 g/mol
LogP8.02
Rot. Bonds20

About 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine

4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine (PubChem CID 123137294) has the molecular formula C38H52N8S2 and a molecular weight of 685.02 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine
PubChem CID123137294
Molecular FormulaC38H52N8S2
Molecular Weight685.02 g/mol
Exact Mass684.38
IUPAC Name4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine
SMILESCCCCCCNc1nc(SCCN)cc(C2C(c3ccccc3)C(c3cc(SCCN)nc(NCCCC)n3)C2c2ccccc2)n1
InChIInChI=1S/C38H52N8S2/c1-3-5-7-14-22-42-38-44-30(26-32(46-38)48-24-20-40)36-33(27-15-10-8-11-16-27)35(34(36)28-17-12-9-13-18-28)29-25-31(47-23-19-39)45-37(43-29)41-21-6-4-2/h8-13,15-18,25-26,33-36H,3-7,14,19-24,39-40H2,1-2H3,(H,41,43,45)(H,42,44,46)
InChIKeyVCZXKVNOEJDQDR-UHFFFAOYSA-N
XLogP8.02
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.02
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine?
The IUPAC name of 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine (CID 123137294) is 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine is CCCCCCNc1nc(SCCN)cc(C2C(c3ccccc3)C(c3cc(SCCN)nc(NCCCC)n3)C2c2ccccc2)n1.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine?
The InChIKey is VCZXKVNOEJDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N8S2/c1-3-5-7-14-22-42-38-44-30(26-32(46-38)48-24-20-40)36-33(27-15-10-8-11-16-27)35(34(36)28-17-12-9-13-18-28)29-25-31(47-23-19-39)45-37(43-29)41-21-6-4-2/h8-13,15-18,25-26,33-36H,3-7,14,19-24,39-40H2,1-2H3,(H,41,43,45)(H,42,44,46).
What are the key properties of 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine?
4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine has a molecular weight of 685.02 g/mol, XLogP of 8.02, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-6-[3-[6-(2-aminoethylsulfanyl)-2-(hexylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-butylpyrimidin-2-amine is sourced from PubChem (CID 123137294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).