4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine

C29H41N7O — CID 174630462

IUPAC4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine
SMILES[H]/N=C/C(CC)CCNc1nc(NC2CCN(Cc3c(OC)cccc3N(C)C)CC2)c2ccccc2n1
InChIInChI=1S/C29H41N7O/c1-5-21(19-30)13-16-31-29-33-25-10-7-6-9-23(25)28(34-29)32-22-14-17-36(18-15-22)20-24-26(35(2)3)11-8-12-27(24)37-4/h6-12,19,21-22,30H,5,13-18,20H2,1-4H3,(H2,31,32,33,34)/b30-19+
InChIKeyBHEDPVDGMNRJHU-NDZAJKAJSA-N
MW503.70 g/mol
LogP5.26
Rot. Bonds12

About 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine

4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine (PubChem CID 174630462) has the molecular formula C29H41N7O and a molecular weight of 503.70 g/mol. Its IUPAC name is 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine
PubChem CID174630462
Molecular FormulaC29H41N7O
Molecular Weight503.70 g/mol
Exact Mass503.34
IUPAC Name4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine
SMILES[H]/N=C/C(CC)CCNc1nc(NC2CCN(Cc3c(OC)cccc3N(C)C)CC2)c2ccccc2n1
InChIInChI=1S/C29H41N7O/c1-5-21(19-30)13-16-31-29-33-25-10-7-6-9-23(25)28(34-29)32-22-14-17-36(18-15-22)20-24-26(35(2)3)11-8-12-27(24)37-4/h6-12,19,21-22,30H,5,13-18,20H2,1-4H3,(H2,31,32,33,34)/b30-19+
InChIKeyBHEDPVDGMNRJHU-NDZAJKAJSA-N
XLogP5.26
TPSA89.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 58006234
4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine
CID 58006191
2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 70953469
2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine
CID 143899310
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
4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine
CID 58006238
4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 58006172
2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine
CID 58006247
4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine
CID 58006242
2-N-(2-aminoethyl)-4-N-(1-benzylpiperidin-4-yl)-7-methoxyquinazoline-2,4-diamine
CID 146191590
[2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate
CID 162338850
tert-butyl N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 58006150

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine (CID 174630462) is 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine is [H]/N=C/C(CC)CCNc1nc(NC2CCN(Cc3c(OC)cccc3N(C)C)CC2)c2ccccc2n1.
What is the InChIKey of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine?
The InChIKey is BHEDPVDGMNRJHU-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H41N7O/c1-5-21(19-30)13-16-31-29-33-25-10-7-6-9-23(25)28(34-29)32-22-14-17-36(18-15-22)20-24-26(35(2)3)11-8-12-27(24)37-4/h6-12,19,21-22,30H,5,13-18,20H2,1-4H3,(H2,31,32,33,34)/b30-19+.
What are the key properties of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine?
4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine has a molecular weight of 503.70 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(3-methanimidoylpentyl)quinazoline-2,4-diamine is sourced from PubChem (CID 174630462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).