2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

C27H36N6 — CID 157372553

IUPAC2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(CNCc3c[nH]c4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C26H32N6.CH4/c1-32(2)25-22-8-4-6-10-24(22)30-26(31-25)29-20-13-11-18(12-14-20)15-27-16-19-17-28-23-9-5-3-7-21(19)23;/h3-10,17-18,20,27-28H,11-16H2,1-2H3,(H,29,30,31);1H4
InChIKeyBJXYASBRKSNJJC-UHFFFAOYSA-N
MW444.63 g/mol
LogP5.57
Rot. Bonds7

About 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (PubChem CID 157372553) has the molecular formula C27H36N6 and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
PubChem CID157372553
Molecular FormulaC27H36N6
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC Name2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(CNCc3c[nH]c4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C26H32N6.CH4/c1-32(2)25-22-8-4-6-10-24(22)30-26(31-25)29-20-13-11-18(12-14-20)15-27-16-19-17-28-23-9-5-3-7-21(19)23;/h3-10,17-18,20,27-28H,11-16H2,1-2H3,(H,29,30,31);1H4
InChIKeyBJXYASBRKSNJJC-UHFFFAOYSA-N
XLogP5.57
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane with MolForge

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Related Compounds

3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
CID 157442287
4-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2-methylphenol;methane
CID 161424485
2-N-[4-[(furan-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 161444301
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
4-N,4-N-dimethyl-2-N-[4-[[(2,3,5,6-tetrafluorophenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;molecular hydrogen
CID 142229564
2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229936
4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine
CID 70995700
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The IUPAC name of 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (CID 157372553) is 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.
What is the SMILES notation for 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The canonical SMILES for 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is C.CN(C)c1nc(NC2CCC(CNCc3c[nH]c4ccccc34)CC2)nc2ccccc12.
What is the InChIKey of 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The InChIKey is BJXYASBRKSNJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6.CH4/c1-32(2)25-22-8-4-6-10-24(22)30-26(31-25)29-20-13-11-18(12-14-20)15-27-16-19-17-28-23-9-5-3-7-21(19)23;/h3-10,17-18,20,27-28H,11-16H2,1-2H3,(H,29,30,31);1H4.
What are the key properties of 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane has a molecular weight of 444.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is sourced from PubChem (CID 157372553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).