N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane

C68H72BClF4N14O8 — CID 157049838

IUPACN-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane
SMILESCCB(CC)CC.CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C32H31F2N7O4.C30H26ClF2N7O4.C6H15B/c1-3-20-4-6-23(37-29(42)21-5-11-27-28(16-21)45-32(33,34)44-27)17-26(20)30(43)38-24-18-35-31(36-19-24)39-22-7-9-25(10-8-22)41-14-12-40(2)13-15-41;1-39-10-12-40(13-11-39)22-6-3-19(4-7-22)38-29-34-16-21(17-35-29)37-28(42)23-15-20(5-8-24(23)31)36-27(41)18-2-9-25-26(14-18)44-30(32,33)43-25;1-4-7(5-2)6-3/h4-11,16-19H,3,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39);2-9,14-17H,10-13H2,1H3,(H,36,41)(H,37,42)(H,34,35,38);4-6H2,1-3H3
InChIKeyAABIKADXZAGFQK-UHFFFAOYSA-N
MW1335.67 g/mol
LogP13.35
Rot. Bonds18

About N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane

N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane (PubChem CID 157049838) has the molecular formula C68H72BClF4N14O8 and a molecular weight of 1335.67 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane
PubChem CID157049838
Molecular FormulaC68H72BClF4N14O8
Molecular Weight1335.67 g/mol
Exact Mass1334.54
IUPAC NameN-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane
SMILESCCB(CC)CC.CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C32H31F2N7O4.C30H26ClF2N7O4.C6H15B/c1-3-20-4-6-23(37-29(42)21-5-11-27-28(16-21)45-32(33,34)44-27)17-26(20)30(43)38-24-18-35-31(36-19-24)39-22-7-9-25(10-8-22)41-14-12-40(2)13-15-41;1-39-10-12-40(13-11-39)22-6-3-19(4-7-22)38-29-34-16-21(17-35-29)37-28(42)23-15-20(5-8-24(23)31)36-27(41)18-2-9-25-26(14-18)44-30(32,33)43-25;1-4-7(5-2)6-3/h4-11,16-19H,3,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39);2-9,14-17H,10-13H2,1H3,(H,36,41)(H,37,42)(H,34,35,38);4-6H2,1-3H3
InChIKeyAABIKADXZAGFQK-UHFFFAOYSA-N
XLogP13.35
TPSA241.90 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.67
LogP ≤ 513.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane with MolForge

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Related Compounds

Aminopyrimidine amide, 20
CID 16118324
Aminopyrimidine amide, 32
CID 24823740
Aminopyrimidine amide, 33
CID 24823898
N-[4-chloro-2-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 68523038
N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 71555943
2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 71556836
N-[4-[chloro-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 87483505
N-[3-[[2-[(5-aminocyclohexa-1,5-dien-1-yl)amino]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 117662047
N-[3-[[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146966883
5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
CID 157233823
N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-[3-(dimethylamino)phenyl]ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-(5-methyl-1,2-oxazol-4-yl)ethenylamino]benzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-2-methyl-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
CID 158381199
N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-(but-1-en-2-ylamino)-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethoxybenzoyl)amino]-2-methylbenzamide;N-[2-[(3-aminophenyl)methyl]pyrimidin-5-yl]-5-[(3,5-dimethylbenzoyl)amino]-2-methylbenzamide
CID 158600141

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane?
The IUPAC name of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane (CID 157049838) is N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane.
What is the SMILES notation for N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane?
The canonical SMILES for N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane is CCB(CC)CC.CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1.
What is the InChIKey of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane?
The InChIKey is AABIKADXZAGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O4.C30H26ClF2N7O4.C6H15B/c1-3-20-4-6-23(37-29(42)21-5-11-27-28(16-21)45-32(33,34)44-27)17-26(20)30(43)38-24-18-35-31(36-19-24)39-22-7-9-25(10-8-22)41-14-12-40(2)13-15-41;1-39-10-12-40(13-11-39)22-6-3-19(4-7-22)38-29-34-16-21(17-35-29)37-28(42)23-15-20(5-8-24(23)31)36-27(41)18-2-9-25-26(14-18)44-30(32,33)43-25;1-4-7(5-2)6-3/h4-11,16-19H,3,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39);2-9,14-17H,10-13H2,1H3,(H,36,41)(H,37,42)(H,34,35,38);4-6H2,1-3H3.
What are the key properties of N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane?
N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane has a molecular weight of 1335.67 g/mol, XLogP of 13.35, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide;triethylborane is sourced from PubChem (CID 157049838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).