6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane

C58H74Br2Cl2N12O7 — CID 162135452

IUPAC6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)nc2)cn1.CC(C)N.CCC.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C17H17ClN6O2.C12H9ClN4.C9H6BrNO2.C9H5BrO3.C3H9N.C3H8.5CH4/c1-17(2,3)26-16(25)24-10-12(9-21-24)11-4-5-13(20-8-11)22-14-6-7-19-15(18)23-14;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-3(2)4;1-3-2;;;;;/h4-10H,1-3H3,(H,19,20,22,23);1-5,7H,6H2,(H,15,16,17);1-4,11H,(H,12,13);1-4H,(H,11,12);3H,4H2,1-2H3;3H2,1-2H3;5*1H4
InChIKeyZJFJATKQRJGEAL-UHFFFAOYSA-N
MW1282.02 g/mol
LogP17.19
Rot. Bonds7

About 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane

6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane (PubChem CID 162135452) has the molecular formula C58H74Br2Cl2N12O7 and a molecular weight of 1282.02 g/mol. Its IUPAC name is 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane.

Molecular Properties

Compound Name6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane
PubChem CID162135452
Molecular FormulaC58H74Br2Cl2N12O7
Molecular Weight1282.02 g/mol
Exact Mass1278.35
IUPAC Name6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)nc2)cn1.CC(C)N.CCC.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C17H17ClN6O2.C12H9ClN4.C9H6BrNO2.C9H5BrO3.C3H9N.C3H8.5CH4/c1-17(2,3)26-16(25)24-10-12(9-21-24)11-4-5-13(20-8-11)22-14-6-7-19-15(18)23-14;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-3(2)4;1-3-2;;;;;/h4-10H,1-3H3,(H,19,20,22,23);1-5,7H,6H2,(H,15,16,17);1-4,11H,(H,12,13);1-4H,(H,11,12);3H,4H2,1-2H3;3H2,1-2H3;5*1H4
InChIKeyZJFJATKQRJGEAL-UHFFFAOYSA-N
XLogP17.19
TPSA274.54 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.02
LogP ≤ 517.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane with MolForge

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Related Compounds

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6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methylpyrrolidin-3-amine;oxolan-3-amine
CID 160747307
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2,5-dichloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane
CID 161305090
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;tert-butyl 4-[4-[(2-methylfuro[3,2-d]pyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 159958548
6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;oxolan-3-amine;piperidine
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6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;N-(2-chloro-5-fluoropyrimidin-4-yl)-1H-isoindol-5-amine;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;oxolan-3-amine;(1E,3Z)-penta-1,3-diene-1,2-diamine
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6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrimidin-4-amine;methane;N-methylmethanamine;oxolan-3-amine
CID 160993691
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-6-[4-(morpholin-4-ylmethyl)anilino]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 118914282

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane?
The IUPAC name of 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane (CID 162135452) is 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane.
What is the SMILES notation for 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane?
The canonical SMILES for 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane is C.C.C.C.C.CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)nc2)cn1.CC(C)N.CCC.Clc1nccc(Nc2ccc3c(c2)C=NC3)n1.O=C(O)c1cc2ccc(Br)cc2[nH]1.O=C(O)c1cc2ccc(Br)cc2o1.
What is the InChIKey of 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane?
The InChIKey is ZJFJATKQRJGEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2.C12H9ClN4.C9H6BrNO2.C9H5BrO3.C3H9N.C3H8.5CH4/c1-17(2,3)26-16(25)24-10-12(9-21-24)11-4-5-13(20-8-11)22-14-6-7-19-15(18)23-14;13-12-15-4-3-11(17-12)16-10-2-1-8-6-14-7-9(8)5-10;10-6-2-1-5-3-8(9(12)13)11-7(5)4-6;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-3(2)4;1-3-2;;;;;/h4-10H,1-3H3,(H,19,20,22,23);1-5,7H,6H2,(H,15,16,17);1-4,11H,(H,12,13);1-4H,(H,11,12);3H,4H2,1-2H3;3H2,1-2H3;5*1H4.
What are the key properties of 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane?
6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane has a molecular weight of 1282.02 g/mol, XLogP of 17.19, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-benzofuran-2-carboxylic acid;6-bromo-1H-indole-2-carboxylic acid;tert-butyl 4-[6-[(2-chloropyrimidin-4-yl)amino]-3-pyridinyl]pyrazole-1-carboxylate;N-(2-chloropyrimidin-4-yl)-1H-isoindol-5-amine;methane;propan-2-amine;propane is sourced from PubChem (CID 162135452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).