[(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid

C40H43FIN11O4 — CID 118274705

IUPAC[(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid
SMILESCC(C)(C)OC(=O)N([C@H]1CCCC[C@H]1Nc1ncc2cncc(I)c2n1)N(C(=O)O)[C@H]1CCCC[C@H]1Nc1ncc2cncc(-c3cc4cccc(F)c4[nH]3)c2n1
InChIInChI=1S/C40H43FIN11O4/c1-40(2,3)57-39(56)53(32-14-7-5-12-29(32)49-37-46-19-24-17-44-21-27(42)35(24)51-37)52(38(54)55)31-13-6-4-11-28(31)48-36-45-18-23-16-43-20-25(33(23)50-36)30-15-22-9-8-10-26(41)34(22)47-30/h8-10,15-21,28-29,31-32,47H,4-7,11-14H2,1-3H3,(H,54,55)(H,45,48,50)(H,46,49,51)/t28-,29-,31+,32+/m1/s1
InChIKeyBLZGAZGPECCJDO-CRKJZAJCSA-N
MW887.76 g/mol
LogP8.53
Rot. Bonds7

About [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid

[(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid (PubChem CID 118274705) has the molecular formula C40H43FIN11O4 and a molecular weight of 887.76 g/mol. Its IUPAC name is [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid
PubChem CID118274705
Molecular FormulaC40H43FIN11O4
Molecular Weight887.76 g/mol
Exact Mass887.25
IUPAC Name[(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid
SMILESCC(C)(C)OC(=O)N([C@H]1CCCC[C@H]1Nc1ncc2cncc(I)c2n1)N(C(=O)O)[C@H]1CCCC[C@H]1Nc1ncc2cncc(-c3cc4cccc(F)c4[nH]3)c2n1
InChIInChI=1S/C40H43FIN11O4/c1-40(2,3)57-39(56)53(32-14-7-5-12-29(32)49-37-46-19-24-17-44-21-27(42)35(24)51-37)52(38(54)55)31-13-6-4-11-28(31)48-36-45-18-23-16-43-20-25(33(23)50-36)30-15-22-9-8-10-26(41)34(22)47-30/h8-10,15-21,28-29,31-32,47H,4-7,11-14H2,1-3H3,(H,54,55)(H,45,48,50)(H,46,49,51)/t28-,29-,31+,32+/m1/s1
InChIKeyBLZGAZGPECCJDO-CRKJZAJCSA-N
XLogP8.53
TPSA187.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.76
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]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 [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid (CID 118274705) is [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid is CC(C)(C)OC(=O)N([C@H]1CCCC[C@H]1Nc1ncc2cncc(I)c2n1)N(C(=O)O)[C@H]1CCCC[C@H]1Nc1ncc2cncc(-c3cc4cccc(F)c4[nH]3)c2n1.
What is the InChIKey of [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid?
The InChIKey is BLZGAZGPECCJDO-CRKJZAJCSA-N. The full InChI is InChI=1S/C40H43FIN11O4/c1-40(2,3)57-39(56)53(32-14-7-5-12-29(32)49-37-46-19-24-17-44-21-27(42)35(24)51-37)52(38(54)55)31-13-6-4-11-28(31)48-36-45-18-23-16-43-20-25(33(23)50-36)30-15-22-9-8-10-26(41)34(22)47-30/h8-10,15-21,28-29,31-32,47H,4-7,11-14H2,1-3H3,(H,54,55)(H,45,48,50)(H,46,49,51)/t28-,29-,31+,32+/m1/s1.
What are the key properties of [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid?
[(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid has a molecular weight of 887.76 g/mol, XLogP of 8.53, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[8-(7-fluoro-1H-indol-2-yl)pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]-[[(1S,2R)-2-[(8-iodopyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid is sourced from PubChem (CID 118274705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).