CID 158678177

C86H138Cl2FN16O16+ — CID 158678177

IUPAC—
SMILESC1=CCCC1.CC(C)(C)OC(=O)N1C(=O)[C@H]2CCC[C@H]21.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(N)=O.COC(=O)[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C.Cc1cc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H]3C(N)=O)n2)ccc1N1CCN(C)CC1.ClCCl.NC(=O)[C@H]1CCC[C@H]1N.N[C@H]1CCC[C@H]1C(=O)O.O=C1NC2CCCC12.O=C1N[C@@H]2C[CH+]C[C@H]12
InChIInChI=1S/C22H30FN7O.C12H21NO4.C11H20N2O3.C11H17NO3.C6H12N2O.C6H11NO2.C6H9NO.C6H7NO.C5H8.CH2Cl2/c1-14-12-15(6-7-19(14)30-10-8-29(2)9-11-30)26-22-25-13-17(23)21(28-22)27-18-5-3-4-16(18)20(24)31;1-12(2,3)17-11(15)13-9-7-5-6-8(9)10(14)16-4;1-11(2,3)16-10(15)13-8-6-4-5-7(8)9(12)14;1-11(2,3)15-10(14)12-8-6-4-5-7(8)9(12)13;2*7-5-3-1-2-4(5)6(8)9;2*8-6-4-2-1-3-5(4)7-6;1-2-4-5-3-1;2-1-3/h6-7,12-13,16,18H,3-5,8-11H2,1-2H3,(H2,24,31)(H2,25,26,27,28);8-9H,5-7H2,1-4H3,(H,13,15);7-8H,4-6H2,1-3H3,(H2,12,14)(H,13,15);7-8H,4-6H2,1-3H3;4-5H,1-3,7H2,(H2,8,9);4-5H,1-3,7H2,(H,8,9);4-5H,1-3H2,(H,7,8);1,4-5H,2-3H2;1-2H,3-5H2;1H2/p+1/t16-,18+;8-,9+;2*7-,8+;2*4-,5+;;4-,5+;;/m000001.0../s1
InChIKeyIEUAFSORPDHZBU-OGIWWGOMSA-O
MW1742.05 g/mol
LogP10.77
Rot. Bonds12

About CID 158678177

CID 158678177 (PubChem CID 158678177) has the molecular formula C86H138Cl2FN16O16+ and a molecular weight of 1742.05 g/mol.

Molecular Properties

Compound NameCID 158678177
PubChem CID158678177
Molecular FormulaC86H138Cl2FN16O16+
Molecular Weight1742.05 g/mol
Exact Mass1739.98
IUPAC Name—
SMILESC1=CCCC1.CC(C)(C)OC(=O)N1C(=O)[C@H]2CCC[C@H]21.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(N)=O.COC(=O)[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C.Cc1cc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H]3C(N)=O)n2)ccc1N1CCN(C)CC1.ClCCl.NC(=O)[C@H]1CCC[C@H]1N.N[C@H]1CCC[C@H]1C(=O)O.O=C1NC2CCCC12.O=C1N[C@@H]2C[CH+]C[C@H]12
InChIInChI=1S/C22H30FN7O.C12H21NO4.C11H20N2O3.C11H17NO3.C6H12N2O.C6H11NO2.C6H9NO.C6H7NO.C5H8.CH2Cl2/c1-14-12-15(6-7-19(14)30-10-8-29(2)9-11-30)26-22-25-13-17(23)21(28-22)27-18-5-3-4-16(18)20(24)31;1-12(2,3)17-11(15)13-9-7-5-6-8(9)10(14)16-4;1-11(2,3)16-10(15)13-8-6-4-5-7(8)9(12)14;1-11(2,3)15-10(14)12-8-6-4-5-7(8)9(12)13;2*7-5-3-1-2-4(5)6(8)9;2*8-6-4-2-1-3-5(4)7-6;1-2-4-5-3-1;2-1-3/h6-7,12-13,16,18H,3-5,8-11H2,1-2H3,(H2,24,31)(H2,25,26,27,28);8-9H,5-7H2,1-4H3,(H,13,15);7-8H,4-6H2,1-3H3,(H2,12,14)(H,13,15);7-8H,4-6H2,1-3H3;4-5H,1-3,7H2,(H2,8,9);4-5H,1-3,7H2,(H,8,9);4-5H,1-3H2,(H,7,8);1,4-5H,2-3H2;1-2H,3-5H2;1H2/p+1/t16-,18+;8-,9+;2*7-,8+;2*4-,5+;;4-,5+;;/m000001.0../s1
InChIKeyIEUAFSORPDHZBU-OGIWWGOMSA-O
XLogP10.77
TPSA482.70 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001742.05
LogP ≤ 510.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 59381783
cis-(1R,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;cis-(1S,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide;trans-(1R,2R)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 157393807
trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58320383
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 66890408
methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 66873221
benzoic acid;3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66872872
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833
cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381852
4-N-[2-(3-bicyclo[3.3.1]nonanyl)ethyl]-5-fluoro-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 130308264
cis-(1S,2R)-2-[[5-fluoro-2-[[5-(methoxymethylidene)-4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 68683774
N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381781
(1S,2S,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;(1S,2S,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 158729725

Frequently Asked Questions

What is the IUPAC name of CID 158678177?
The IUPAC name of CID 158678177 (CID 158678177) is not available.
What is the SMILES notation for CID 158678177?
The canonical SMILES for CID 158678177 is C1=CCCC1.CC(C)(C)OC(=O)N1C(=O)[C@H]2CCC[C@H]21.CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(N)=O.COC(=O)[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C.Cc1cc(Nc2ncc(F)c(N[C@@H]3CCC[C@@H]3C(N)=O)n2)ccc1N1CCN(C)CC1.ClCCl.NC(=O)[C@H]1CCC[C@H]1N.N[C@H]1CCC[C@H]1C(=O)O.O=C1NC2CCCC12.O=C1N[C@@H]2C[CH+]C[C@H]12.
What is the InChIKey of CID 158678177?
The InChIKey is IEUAFSORPDHZBU-OGIWWGOMSA-O. The full InChI is InChI=1S/C22H30FN7O.C12H21NO4.C11H20N2O3.C11H17NO3.C6H12N2O.C6H11NO2.C6H9NO.C6H7NO.C5H8.CH2Cl2/c1-14-12-15(6-7-19(14)30-10-8-29(2)9-11-30)26-22-25-13-17(23)21(28-22)27-18-5-3-4-16(18)20(24)31;1-12(2,3)17-11(15)13-9-7-5-6-8(9)10(14)16-4;1-11(2,3)16-10(15)13-8-6-4-5-7(8)9(12)14;1-11(2,3)15-10(14)12-8-6-4-5-7(8)9(12)13;2*7-5-3-1-2-4(5)6(8)9;2*8-6-4-2-1-3-5(4)7-6;1-2-4-5-3-1;2-1-3/h6-7,12-13,16,18H,3-5,8-11H2,1-2H3,(H2,24,31)(H2,25,26,27,28);8-9H,5-7H2,1-4H3,(H,13,15);7-8H,4-6H2,1-3H3,(H2,12,14)(H,13,15);7-8H,4-6H2,1-3H3;4-5H,1-3,7H2,(H2,8,9);4-5H,1-3,7H2,(H,8,9);4-5H,1-3H2,(H,7,8);1,4-5H,2-3H2;1-2H,3-5H2;1H2/p+1/t16-,18+;8-,9+;2*7-,8+;2*4-,5+;;4-,5+;;/m000001.0../s1.
What are the key properties of CID 158678177?
CID 158678177 has a molecular weight of 1742.05 g/mol, XLogP of 10.77, 12 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158678177 is sourced from PubChem (CID 158678177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).