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

C39H50FN11O7S — CID 146345194

IUPAC[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
SMILESCn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H50FN11O7S/c1-49-30(14-22-4-5-22)27(17-45-49)34-28(40)18-44-38(48-34)46-24-6-8-25(9-7-24)50(39(57)58)21-33(54)42-13-3-2-12-41-19-32(53)43-16-26-15-23-20-51(37(56)35(23)59-26)29-10-11-31(52)47-36(29)55/h15,17-18,22,24-25,29,41H,2-14,16,19-21H2,1H3,(H,42,54)(H,43,53)(H,57,58)(H,44,46,48)(H,47,52,55)
InChIKeyJRKLUQOJDHLOBO-UHFFFAOYSA-N
MW835.96 g/mol
LogP2.30
Rot. Bonds18

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

[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid (PubChem CID 146345194) has the molecular formula C39H50FN11O7S and a molecular weight of 835.96 g/mol. Its IUPAC name is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
PubChem CID146345194
Molecular FormulaC39H50FN11O7S
Molecular Weight835.96 g/mol
Exact Mass835.36
IUPAC Name[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
SMILESCn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)C(=O)O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H50FN11O7S/c1-49-30(14-22-4-5-22)27(17-45-49)34-28(40)18-44-38(48-34)46-24-6-8-25(9-7-24)50(39(57)58)21-33(54)42-13-3-2-12-41-19-32(53)43-16-26-15-23-20-51(37(56)35(23)59-26)29-10-11-31(52)47-36(29)55/h15,17-18,22,24-25,29,41H,2-14,16,19-21H2,1H3,(H,42,54)(H,43,53)(H,57,58)(H,44,46,48)(H,47,52,55)
InChIKeyJRKLUQOJDHLOBO-UHFFFAOYSA-N
XLogP2.30
TPSA232.88 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.96
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]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]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?
The IUPAC name of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid (CID 146345194) is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=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]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?
The InChIKey is JRKLUQOJDHLOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN11O7S/c1-49-30(14-22-4-5-22)27(17-45-49)34-28(40)18-44-38(48-34)46-24-6-8-25(9-7-24)50(39(57)58)21-33(54)42-13-3-2-12-41-19-32(53)43-16-26-15-23-20-51(37(56)35(23)59-26)29-10-11-31(52)47-36(29)55/h15,17-18,22,24-25,29,41H,2-14,16,19-21H2,1H3,(H,42,54)(H,43,53)(H,57,58)(H,44,46,48)(H,47,52,55).
What are the key properties of [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?
[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid has a molecular weight of 835.96 g/mol, XLogP of 2.30, 18 rotatable bonds, 6 hydrogen bond donors, and 13 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]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146345194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).