5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one

C29H36F2N8OS — CID 67474599

IUPAC5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one
SMILESCc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4c(c3)CN(CC(C)(F)F)C4=O)n2)n[nH]1
InChIInChI=1S/C29H36F2N8OS/c1-19-14-25(36-35-19)32-24-16-26(38-12-10-37(11-13-38)21-6-4-3-5-7-21)34-28(33-24)41-22-8-9-23-20(15-22)17-39(27(23)40)18-29(2,30)31/h8-9,14-16,21H,3-7,10-13,17-18H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyFRPTWYYISABEQY-UHFFFAOYSA-N
MW582.73 g/mol
LogP5.47
Rot. Bonds8

About 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one

5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one (PubChem CID 67474599) has the molecular formula C29H36F2N8OS and a molecular weight of 582.73 g/mol. Its IUPAC name is 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one
PubChem CID67474599
Molecular FormulaC29H36F2N8OS
Molecular Weight582.73 g/mol
Exact Mass582.27
IUPAC Name5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one
SMILESCc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4c(c3)CN(CC(C)(F)F)C4=O)n2)n[nH]1
InChIInChI=1S/C29H36F2N8OS/c1-19-14-25(36-35-19)32-24-16-26(38-12-10-37(11-13-38)21-6-4-3-5-7-21)34-28(33-24)41-22-8-9-23-20(15-22)17-39(27(23)40)18-29(2,30)31/h8-9,14-16,21H,3-7,10-13,17-18H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyFRPTWYYISABEQY-UHFFFAOYSA-N
XLogP5.47
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one (CID 67474599) is 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one is Cc1cc(Nc2cc(N3CCN(C4CCCCC4)CC3)nc(Sc3ccc4c(c3)CN(CC(C)(F)F)C4=O)n2)n[nH]1.
What is the InChIKey of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one?
The InChIKey is FRPTWYYISABEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8OS/c1-19-14-25(36-35-19)32-24-16-26(38-12-10-37(11-13-38)21-6-4-3-5-7-21)34-28(33-24)41-22-8-9-23-20(15-22)17-39(27(23)40)18-29(2,30)31/h8-9,14-16,21H,3-7,10-13,17-18H2,1-2H3,(H2,32,33,34,35,36).
What are the key properties of 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one?
5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one has a molecular weight of 582.73 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclohexylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2-difluoropropyl)-3H-isoindol-1-one is sourced from PubChem (CID 67474599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).