4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole

C63H67Cl3FN15O2 — CID 158675749

IUPAC4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole
SMILESC.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC1=NCC=C1.Cc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cc1ccn(-c2ccc(Cl)cc2C=O)n1.O=Cc1cc(Cl)ccc1F
InChIInChI=1S/C25H24ClN7.C14H19N5.C11H9ClN2O.C7H4ClFO.C5H7N.CH4/c1-15-9-10-32(31-15)21-8-6-18(26)12-19(21)23-30-20-11-16(17-13-28-24(27)29-14-17)5-7-22(20)33(23)25(2,3)4;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-8-4-5-14(13-8)11-3-2-10(12)6-9(11)7-15;8-6-1-2-7(9)5(3-6)4-10;1-5-3-2-4-6-5;/h5-14H,1-4H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-7H,1H3;1-4H;2-3H,4H2,1H3;1H4
InChIKeyIEMOUVFFKMBFAV-UHFFFAOYSA-N
MW1191.69 g/mol
LogP14.75
Rot. Bonds8

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole (PubChem CID 158675749) has the molecular formula C63H67Cl3FN15O2 and a molecular weight of 1191.69 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole
PubChem CID158675749
Molecular FormulaC63H67Cl3FN15O2
Molecular Weight1191.69 g/mol
Exact Mass1189.47
IUPAC Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole
SMILESC.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC1=NCC=C1.Cc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cc1ccn(-c2ccc(Cl)cc2C=O)n1.O=Cc1cc(Cl)ccc1F
InChIInChI=1S/C25H24ClN7.C14H19N5.C11H9ClN2O.C7H4ClFO.C5H7N.CH4/c1-15-9-10-32(31-15)21-8-6-18(26)12-19(21)23-30-20-11-16(17-13-28-24(27)29-14-17)5-7-22(20)33(23)25(2,3)4;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-8-4-5-14(13-8)11-3-2-10(12)6-9(11)7-15;8-6-1-2-7(9)5(3-6)4-10;1-5-3-2-4-6-5;/h5-14H,1-4H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-7H,1H3;1-4H;2-3H,4H2,1H3;1H4
InChIKeyIEMOUVFFKMBFAV-UHFFFAOYSA-N
XLogP14.75
TPSA241.61 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.69
LogP ≤ 514.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole (CID 158675749) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole is C.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC1=NCC=C1.Cc1ccn(-c2ccc(Cl)cc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cc1ccn(-c2ccc(Cl)cc2C=O)n1.O=Cc1cc(Cl)ccc1F.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole?
The InChIKey is IEMOUVFFKMBFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7.C14H19N5.C11H9ClN2O.C7H4ClFO.C5H7N.CH4/c1-15-9-10-32(31-15)21-8-6-18(26)12-19(21)23-30-20-11-16(17-13-28-24(27)29-14-17)5-7-22(20)33(23)25(2,3)4;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-8-4-5-14(13-8)11-3-2-10(12)6-9(11)7-15;8-6-1-2-7(9)5(3-6)4-10;1-5-3-2-4-6-5;/h5-14H,1-4H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-7H,1H3;1-4H;2-3H,4H2,1H3;1H4.
What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole?
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole has a molecular weight of 1191.69 g/mol, XLogP of 14.75, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-chloro-2-fluorobenzaldehyde;5-chloro-2-(3-methylpyrazol-1-yl)benzaldehyde;methane;5-methyl-2H-pyrrole is sourced from PubChem (CID 158675749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).