2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane

C39H58N8OS2 — CID 142603952

IUPAC2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane
SMILESCC.CCCC.COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SCc3ccccc3)cc2)nc1N1CCN(CCN2CCCCC2)CC1
InChIInChI=1S/C33H42N8OS2.C4H10.C2H6/c1-25-23-29(38-37-25)34-31-30(42-2)32(41-21-19-40(20-22-41)18-17-39-15-7-4-8-16-39)36-33(35-31)44-28-13-11-27(12-14-28)43-24-26-9-5-3-6-10-26;1-3-4-2;1-2/h3,5-6,9-14,23H,4,7-8,15-22,24H2,1-2H3,(H2,34,35,36,37,38);3-4H2,1-2H3;1-2H3
InChIKeyMWRCVAOFXAGSHD-UHFFFAOYSA-N
MW719.08 g/mol
LogP9.14
Rot. Bonds13

About 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane

2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane (PubChem CID 142603952) has the molecular formula C39H58N8OS2 and a molecular weight of 719.08 g/mol. Its IUPAC name is 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane.

Molecular Properties

Compound Name2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane
PubChem CID142603952
Molecular FormulaC39H58N8OS2
Molecular Weight719.08 g/mol
Exact Mass718.42
IUPAC Name2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane
SMILESCC.CCCC.COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SCc3ccccc3)cc2)nc1N1CCN(CCN2CCCCC2)CC1
InChIInChI=1S/C33H42N8OS2.C4H10.C2H6/c1-25-23-29(38-37-25)34-31-30(42-2)32(41-21-19-40(20-22-41)18-17-39-15-7-4-8-16-39)36-33(35-31)44-28-13-11-27(12-14-28)43-24-26-9-5-3-6-10-26;1-3-4-2;1-2/h3,5-6,9-14,23H,4,7-8,15-22,24H2,1-2H3,(H2,34,35,36,37,38);3-4H2,1-2H3;1-2H3
InChIKeyMWRCVAOFXAGSHD-UHFFFAOYSA-N
XLogP9.14
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.08
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane?
The IUPAC name of 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane (CID 142603952) is 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane.
What is the SMILES notation for 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane?
The canonical SMILES for 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane is CC.CCCC.COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(SCc3ccccc3)cc2)nc1N1CCN(CCN2CCCCC2)CC1.
What is the InChIKey of 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane?
The InChIKey is MWRCVAOFXAGSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8OS2.C4H10.C2H6/c1-25-23-29(38-37-25)34-31-30(42-2)32(41-21-19-40(20-22-41)18-17-39-15-7-4-8-16-39)36-33(35-31)44-28-13-11-27(12-14-28)43-24-26-9-5-3-6-10-26;1-3-4-2;1-2/h3,5-6,9-14,23H,4,7-8,15-22,24H2,1-2H3,(H2,34,35,36,37,38);3-4H2,1-2H3;1-2H3.
What are the key properties of 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane?
2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane has a molecular weight of 719.08 g/mol, XLogP of 9.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfanylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine;butane;ethane is sourced from PubChem (CID 142603952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).