N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C25H38N6 — CID 58809609

IUPACN-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(C3C[C@@H]4CC[C@H]3C4)CC2)nc2ccccc12
InChIInChI=1S/C25H38N6/c1-29(2)11-5-10-26-25-21-6-3-4-7-22(21)27-24(28-25)18-30-12-14-31(15-13-30)23-17-19-8-9-20(23)16-19/h3-4,6-7,19-20,23H,5,8-18H2,1-2H3,(H,26,27,28)/t19-,20+,23?/m1/s1
InChIKeyRAYPNCRXLYQTOH-ZCQKWSGTSA-N
MW422.62 g/mol
LogP3.30
Rot. Bonds8

About N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 58809609) has the molecular formula C25H38N6 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID58809609
Molecular FormulaC25H38N6
Molecular Weight422.62 g/mol
Exact Mass422.32
IUPAC NameN-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(C3C[C@@H]4CC[C@H]3C4)CC2)nc2ccccc12
InChIInChI=1S/C25H38N6/c1-29(2)11-5-10-26-25-21-6-3-4-7-22(21)27-24(28-25)18-30-12-14-31(15-13-30)23-17-19-8-9-20(23)16-19/h3-4,6-7,19-20,23H,5,8-18H2,1-2H3,(H,26,27,28)/t19-,20+,23?/m1/s1
InChIKeyRAYPNCRXLYQTOH-ZCQKWSGTSA-N
XLogP3.30
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine with MolForge

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Related Compounds

N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
CID 89386434
CID 89386434
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654
N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809721
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 71221759
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
[2-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]-2,3-dihydrofuran-5-yl]methanol
CID 71221712
3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58809619

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 58809609) is N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(C3C[C@@H]4CC[C@H]3C4)CC2)nc2ccccc12.
What is the InChIKey of N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is RAYPNCRXLYQTOH-ZCQKWSGTSA-N. The full InChI is InChI=1S/C25H38N6/c1-29(2)11-5-10-26-25-21-6-3-4-7-22(21)27-24(28-25)18-30-12-14-31(15-13-30)23-17-19-8-9-20(23)16-19/h3-4,6-7,19-20,23H,5,8-18H2,1-2H3,(H,26,27,28)/t19-,20+,23?/m1/s1.
What are the key properties of N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 422.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 58809609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).