1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea

C39H53FN10O4S — CID 146319749

IUPAC1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H53FN10O4S/c1-49-32(18-24-8-9-24)29(21-45-49)34-30(40)22-43-38(48-34)46-27-12-10-26(11-13-27)41-16-6-4-2-3-5-7-17-42-39(54)44-20-28-19-25-23-50(37(53)35(25)55-28)31-14-15-33(51)47-36(31)52/h19,21-22,24,26-27,31,41H,2-18,20,23H2,1H3,(H2,42,44,54)(H,43,46,48)(H,47,51,52)
InChIKeyBWRTUANDCGEPGQ-UHFFFAOYSA-N
MW776.98 g/mol
LogP4.94
Rot. Bonds18

About 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea

1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (PubChem CID 146319749) has the molecular formula C39H53FN10O4S and a molecular weight of 776.98 g/mol. Its IUPAC name is 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
PubChem CID146319749
Molecular FormulaC39H53FN10O4S
Molecular Weight776.98 g/mol
Exact Mass776.40
IUPAC Name1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H53FN10O4S/c1-49-32(18-24-8-9-24)29(21-45-49)34-30(40)22-43-38(48-34)46-27-12-10-26(11-13-27)41-16-6-4-2-3-5-7-17-42-39(54)44-20-28-19-25-23-50(37(53)35(25)55-28)31-14-15-33(51)47-36(31)52/h19,21-22,24,26-27,31,41H,2-18,20,23H2,1H3,(H2,42,44,54)(H,43,46,48)(H,47,51,52)
InChIKeyBWRTUANDCGEPGQ-UHFFFAOYSA-N
XLogP4.94
TPSA175.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 54.94
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 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (CID 146319749) is 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The InChIKey is BWRTUANDCGEPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FN10O4S/c1-49-32(18-24-8-9-24)29(21-45-49)34-30(40)22-43-38(48-34)46-27-12-10-26(11-13-27)41-16-6-4-2-3-5-7-17-42-39(54)44-20-28-19-25-23-50(37(53)35(25)55-28)31-14-15-33(51)47-36(31)52/h19,21-22,24,26-27,31,41H,2-18,20,23H2,1H3,(H2,42,44,54)(H,43,46,48)(H,47,51,52).
What are the key properties of 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea has a molecular weight of 776.98 g/mol, XLogP of 4.94, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 146319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).