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

C37H49FN10O4S — CID 146319715

IUPAC1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2nc(NC3CCC(NCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C37H49FN10O4S/c1-47-30(16-22-6-7-22)27(19-43-47)32-28(38)20-41-36(46-32)44-25-10-8-24(9-11-25)39-14-4-2-3-5-15-40-37(52)42-18-26-17-23-21-48(35(51)33(23)53-26)29-12-13-31(49)45-34(29)50/h17,19-20,22,24-25,29,39H,2-16,18,21H2,1H3,(H2,40,42,52)(H,41,44,46)(H,45,49,50)
InChIKeyMZKAAKGMSLZGAF-UHFFFAOYSA-N
MW748.93 g/mol
LogP4.16
Rot. Bonds16

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

1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (PubChem CID 146319715) has the molecular formula C37H49FN10O4S and a molecular weight of 748.93 g/mol. Its IUPAC name is 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
PubChem CID146319715
Molecular FormulaC37H49FN10O4S
Molecular Weight748.93 g/mol
Exact Mass748.36
IUPAC Name1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESCn1ncc(-c2nc(NC3CCC(NCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C37H49FN10O4S/c1-47-30(16-22-6-7-22)27(19-43-47)32-28(38)20-41-36(46-32)44-25-10-8-24(9-11-25)39-14-4-2-3-5-15-40-37(52)42-18-26-17-23-21-48(35(51)33(23)53-26)29-12-13-31(49)45-34(29)50/h17,19-20,22,24-25,29,39H,2-16,18,21H2,1H3,(H2,40,42,52)(H,41,44,46)(H,45,49,50)
InChIKeyMZKAAKGMSLZGAF-UHFFFAOYSA-N
XLogP4.16
TPSA175.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 54.16
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-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-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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Related Compounds

1-methyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46230614
3-(2-fluorophenyl)-1-methyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46231793
1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46231856
US10100058, Example 269
CID 134539535
US10100058, Example 270
CID 134539735
US10100058, Example 320
CID 134540159
US10100058, Example 319
CID 134540197
3-(4-fluorophenyl)-N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 126612364
N-[1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-pyrazolo[5,1-b][1,3]thiazol-7-ylpyrimidine-4-carbonyl]piperidin-4-yl]-2-methylpropanamide
CID 130194852
3-(4-fluorophenyl)-N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 135306768
3-(4-fluorophenyl)-N-[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-2H-thieno[2,3-c]pyrazole-5-carboxamide
CID 135306831
2-[4-[[2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]amino]butylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 146319735

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (CID 146319715) is 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-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-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is Cn1ncc(-c2nc(NC3CCC(NCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1.
What is the InChIKey of 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The InChIKey is MZKAAKGMSLZGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN10O4S/c1-47-30(16-22-6-7-22)27(19-43-47)32-28(38)20-41-36(46-32)44-25-10-8-24(9-11-25)39-14-4-2-3-5-15-40-37(52)42-18-26-17-23-21-48(35(51)33(23)53-26)29-12-13-31(49)45-34(29)50/h17,19-20,22,24-25,29,39H,2-16,18,21H2,1H3,(H2,40,42,52)(H,41,44,46)(H,45,49,50).
What are the key properties of 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea has a molecular weight of 748.93 g/mol, XLogP of 4.16, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]hexyl]-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 146319715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).