4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde

C50H54N14O3 — CID 161142564

IUPAC4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.COc1ccc(-n2cccn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cccn2)c(C=O)c1
InChIInChI=1S/C25H25N7O.C14H19N5.C11H10N2O2/c1-25(2,3)32-22-8-6-16(17-14-27-24(26)28-15-17)12-20(22)30-23(32)19-13-18(33-4)7-9-21(19)31-11-5-10-29-31;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-15-10-3-4-11(9(7-10)8-14)13-6-2-5-12-13/h5-15H,1-4H3,(H2,26,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-8H,1H3
InChIKeyUNQGJPTXDWXFSX-UHFFFAOYSA-N
MW899.08 g/mol
LogP8.90
Rot. Bonds9

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde (PubChem CID 161142564) has the molecular formula C50H54N14O3 and a molecular weight of 899.08 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde
PubChem CID161142564
Molecular FormulaC50H54N14O3
Molecular Weight899.08 g/mol
Exact Mass898.45
IUPAC Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.COc1ccc(-n2cccn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cccn2)c(C=O)c1
InChIInChI=1S/C25H25N7O.C14H19N5.C11H10N2O2/c1-25(2,3)32-22-8-6-16(17-14-27-24(26)28-15-17)12-20(22)30-23(32)19-13-18(33-4)7-9-21(19)31-11-5-10-29-31;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-15-10-3-4-11(9(7-10)8-14)13-6-2-5-12-13/h5-15H,1-4H3,(H2,26,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-8H,1H3
InChIKeyUNQGJPTXDWXFSX-UHFFFAOYSA-N
XLogP8.90
TPSA230.64 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.08
LogP ≤ 58.90
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-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde with MolForge

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Related Compounds

US9732075, Example 6.163
CID 118127626
US9732075, Example 6.169
CID 118127815
US9732075, Example 5.55
CID 118128287
US9732075, Example 6.111
CID 118127159
US9732075, Example 4.84
CID 118127770
US9732075, Example 5.50
CID 118128035
US9732075, Example 5.54
CID 118128240
N-[2-[2-[4-[2-[(3-imidazol-1-ylphenyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 163249332
2-[1-Ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde
CID 20811964
N-tert-butyl-2-(5-(difluoromethoxy)-1H-indazol-3-yl)-5-trityl-5H-pyrrolo[3,2-b]pyrazine-7-carboxamide
CID 71279313
N-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yl)-2-(5-(difluoromethoxy)-1-(3-(dimethylamino)propyl)-1H-indazol-3-yl)-5-trityl-5H-pyrrolo[3,2-b]pyrazine-7-carboxamide
CID 71280050
2-(1-(4-amino-4-methylpentyl)-5-(difluoromethoxy)-1H-indazol-3-yl)-N-tert-butyl-5-trityl-5H-pyrrolo[3,2-b]pyrazine-7-carboxamide
CID 71280139

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-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde (CID 161142564) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde is CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.COc1ccc(-n2cccn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cccn2)c(C=O)c1.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde?
The InChIKey is UNQGJPTXDWXFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O.C14H19N5.C11H10N2O2/c1-25(2,3)32-22-8-6-16(17-14-27-24(26)28-15-17)12-20(22)30-23(32)19-13-18(33-4)7-9-21(19)31-11-5-10-29-31;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-15-10-3-4-11(9(7-10)8-14)13-6-2-5-12-13/h5-15H,1-4H3,(H2,26,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-8H,1H3.
What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde?
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-(5-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde has a molecular weight of 899.08 g/mol, XLogP of 8.90, 9 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-methoxy-2-pyrazol-1-ylphenyl)benzimidazol-5-yl]pyrimidin-2-amine;5-methoxy-2-pyrazol-1-ylbenzaldehyde is sourced from PubChem (CID 161142564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).