2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine

C29H37N7 — CID 58006247

IUPAC2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine
SMILESCN(C)CCCNc1nc(NC2CCN(Cc3ccccc3-n3cccc3)CC2)c2ccccc2n1
InChIInChI=1S/C29H37N7/c1-34(2)17-9-16-30-29-32-26-12-5-4-11-25(26)28(33-29)31-24-14-20-35(21-15-24)22-23-10-3-6-13-27(23)36-18-7-8-19-36/h3-8,10-13,18-19,24H,9,14-17,20-22H2,1-2H3,(H2,30,31,32,33)
InChIKeyRXKUVJCHUOEHNR-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.86
Rot. Bonds10

About 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine

2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine (PubChem CID 58006247) has the molecular formula C29H37N7 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine
PubChem CID58006247
Molecular FormulaC29H37N7
Molecular Weight483.66 g/mol
Exact Mass483.31
IUPAC Name2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine
SMILESCN(C)CCCNc1nc(NC2CCN(Cc3ccccc3-n3cccc3)CC2)c2ccccc2n1
InChIInChI=1S/C29H37N7/c1-34(2)17-9-16-30-29-32-26-12-5-4-11-25(26)28(33-29)31-24-14-20-35(21-15-24)22-23-10-3-6-13-27(23)36-18-7-8-19-36/h3-8,10-13,18-19,24H,9,14-17,20-22H2,1-2H3,(H2,30,31,32,33)
InChIKeyRXKUVJCHUOEHNR-UHFFFAOYSA-N
XLogP4.86
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine with MolForge

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Related Compounds

[2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate
CID 162338850
CID 89386434
CID 89386434
4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine
CID 174630462
4-N-cyclopropyl-2-N-ethylquinazoline-2,4-diamine
CID 80769963
3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol
CID 143899313
2-N-(2-aminoethyl)-4-N-(1-benzylpiperidin-4-yl)-7-methoxyquinazoline-2,4-diamine
CID 146191590
4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine
CID 58006191
4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 58006234
N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 71216896
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
4-N-cyclopropyl-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112932935

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine (CID 58006247) is 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine is CN(C)CCCNc1nc(NC2CCN(Cc3ccccc3-n3cccc3)CC2)c2ccccc2n1.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine?
The InChIKey is RXKUVJCHUOEHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7/c1-34(2)17-9-16-30-29-32-26-12-5-4-11-25(26)28(33-29)31-24-14-20-35(21-15-24)22-23-10-3-6-13-27(23)36-18-7-8-19-36/h3-8,10-13,18-19,24H,9,14-17,20-22H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine?
2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine has a molecular weight of 483.66 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 58006247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).