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

C39H48FN11O8S — CID 146345159

IUPAC[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
SMILESCn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4scc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(=O)O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H48FN11O8S/c1-49-28(14-21-4-5-21)24(15-45-49)34-26(40)16-44-38(48-34)46-22-6-8-23(9-7-22)50(39(58)59)19-32(54)42-13-3-2-12-41-18-31(53)43-17-29-33-25(20-60-29)36(56)51(37(33)57)27-10-11-30(52)47-35(27)55/h15-16,20-23,27,41H,2-14,17-19H2,1H3,(H,42,54)(H,43,53)(H,58,59)(H,44,46,48)(H,47,52,55)
InChIKeyFASBIFBFPYKLJL-UHFFFAOYSA-N
MW849.95 g/mol
LogP1.94
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)-4,6-dioxothieno[3,4-c]pyrrol-3-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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid (PubChem CID 146345159) has the molecular formula C39H48FN11O8S and a molecular weight of 849.95 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)-4,6-dioxothieno[3,4-c]pyrrol-3-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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
PubChem CID146345159
Molecular FormulaC39H48FN11O8S
Molecular Weight849.95 g/mol
Exact Mass849.34
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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid
SMILESCn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4scc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)C(=O)O)CC3)ncc2F)c1CC1CC1
InChIInChI=1S/C39H48FN11O8S/c1-49-28(14-21-4-5-21)24(15-45-49)34-26(40)16-44-38(48-34)46-22-6-8-23(9-7-22)50(39(58)59)19-32(54)42-13-3-2-12-41-18-31(53)43-17-29-33-25(20-60-29)36(56)51(37(33)57)27-10-11-30(52)47-35(27)55/h15-16,20-23,27,41H,2-14,17-19H2,1H3,(H,42,54)(H,43,53)(H,58,59)(H,44,46,48)(H,47,52,55)
InChIKeyFASBIFBFPYKLJL-UHFFFAOYSA-N
XLogP1.94
TPSA249.95 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.95
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-4,6-dioxothieno[3,4-c]pyrrol-3-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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid (CID 146345159) is [4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]-[2-[4-[[2-[[5-(2,6-dioxopiperidin-3-yl)-4,6-dioxothieno[3,4-c]pyrrol-3-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)-4,6-dioxothieno[3,4-c]pyrrol-3-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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid is Cn1ncc(-c2nc(NC3CCC(N(CC(=O)NCCCCNCC(=O)NCc4scc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid?
The InChIKey is FASBIFBFPYKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48FN11O8S/c1-49-28(14-21-4-5-21)24(15-45-49)34-26(40)16-44-38(48-34)46-22-6-8-23(9-7-22)50(39(58)59)19-32(54)42-13-3-2-12-41-18-31(53)43-17-29-33-25(20-60-29)36(56)51(37(33)57)27-10-11-30(52)47-35(27)55/h15-16,20-23,27,41H,2-14,17-19H2,1H3,(H,42,54)(H,43,53)(H,58,59)(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)-4,6-dioxothieno[3,4-c]pyrrol-3-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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid has a molecular weight of 849.95 g/mol, XLogP of 1.94, 18 rotatable bonds, 6 hydrogen bond donors, and 14 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)-4,6-dioxothieno[3,4-c]pyrrol-3-yl]methylamino]-2-oxoethyl]amino]butylamino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146345159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).