[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid

C38H49FN10O6S — CID 146345263

IUPAC[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid
SMILESCn1ncc(-c2nc(NC3CCC(N(CCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C38H49FN10O6S/c1-47-30(16-22-6-7-22)27(19-43-47)32-28(39)20-41-36(46-32)44-24-8-10-25(11-9-24)48(38(54)55)15-5-3-2-4-14-40-37(53)42-18-26-17-23-21-49(35(52)33(23)56-26)29-12-13-31(50)45-34(29)51/h17,19-20,22,24-25,29H,2-16,18,21H2,1H3,(H,54,55)(H2,40,42,53)(H,41,44,46)(H,45,50,51)
InChIKeyWNWMHMUETPTLJN-UHFFFAOYSA-N
MW792.94 g/mol
LogP4.55
Rot. Bonds16

About [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid (PubChem CID 146345263) has the molecular formula C38H49FN10O6S and a molecular weight of 792.94 g/mol. Its IUPAC name is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid
PubChem CID146345263
Molecular FormulaC38H49FN10O6S
Molecular Weight792.94 g/mol
Exact Mass792.35
IUPAC Name[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid
SMILESCn1ncc(-c2nc(NC3CCC(N(CCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C38H49FN10O6S/c1-47-30(16-22-6-7-22)27(19-43-47)32-28(39)20-41-36(46-32)44-24-8-10-25(11-9-24)48(38(54)55)15-5-3-2-4-14-40-37(53)42-18-26-17-23-21-49(35(52)33(23)56-26)29-12-13-31(50)45-34(29)51/h17,19-20,22,24-25,29H,2-16,18,21H2,1H3,(H,54,55)(H2,40,42,53)(H,41,44,46)(H,45,50,51)
InChIKeyWNWMHMUETPTLJN-UHFFFAOYSA-N
XLogP4.55
TPSA203.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid?
The IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid (CID 146345263) is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid.
What is the SMILES notation for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid?
The canonical SMILES for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid is Cn1ncc(-c2nc(NC3CCC(N(CCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)O)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid?
The InChIKey is WNWMHMUETPTLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN10O6S/c1-47-30(16-22-6-7-22)27(19-43-47)32-28(39)20-41-36(46-32)44-24-8-10-25(11-9-24)48(38(54)55)15-5-3-2-4-14-40-37(53)42-18-26-17-23-21-49(35(52)33(23)56-26)29-12-13-31(50)45-34(29)51/h17,19-20,22,24-25,29H,2-16,18,21H2,1H3,(H,54,55)(H2,40,42,53)(H,41,44,46)(H,45,50,51).
What are the key properties of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid?
[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid has a molecular weight of 792.94 g/mol, XLogP of 4.55, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexyl]carbamic acid is sourced from PubChem (CID 146345263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).