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

C29H35N7O — CID 58006191

IUPAC4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine
SMILESCOc1cccc(N(C)C)c1CN1CCC(Nc2nc(NCc3ccccn3)nc3ccccc23)CC1
InChIInChI=1S/C29H35N7O/c1-35(2)26-12-8-13-27(37-3)24(26)20-36-17-14-21(15-18-36)32-28-23-10-4-5-11-25(23)33-29(34-28)31-19-22-9-6-7-16-30-22/h4-13,16,21H,14-15,17-20H2,1-3H3,(H2,31,32,33,34)
InChIKeyWIIJHAGQEBEGMW-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.79
Rot. Bonds9

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

4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 58006191) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID58006191
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine
SMILESCOc1cccc(N(C)C)c1CN1CCC(Nc2nc(NCc3ccccn3)nc3ccccc23)CC1
InChIInChI=1S/C29H35N7O/c1-35(2)26-12-8-13-27(37-3)24(26)20-36-17-14-21(15-18-36)32-28-23-10-4-5-11-25(23)33-29(34-28)31-19-22-9-6-7-16-30-22/h4-13,16,21H,14-15,17-20H2,1-3H3,(H2,31,32,33,34)
InChIKeyWIIJHAGQEBEGMW-UHFFFAOYSA-N
XLogP4.79
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(3-methanimidoylpentyl)quinazoline-2,4-diamine
CID 174630462
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]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine
CID 58006242
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
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]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 58006172
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
tert-butyl N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 58006150
N-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 47052476
5,6-dimethyl-4-N-[1-(2-methylpropyl)piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 174850321
2-N-[3-(dimethylamino)propyl]-4-N-[1-[(2-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinazoline-2,4-diamine
CID 58006247

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine (CID 58006191) is 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine is COc1cccc(N(C)C)c1CN1CCC(Nc2nc(NCc3ccccn3)nc3ccccc23)CC1.
What is the InChIKey of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is WIIJHAGQEBEGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-35(2)26-12-8-13-27(37-3)24(26)20-36-17-14-21(15-18-36)32-28-23-10-4-5-11-25(23)33-29(34-28)31-19-22-9-6-7-16-30-22/h4-13,16,21H,14-15,17-20H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine?
4-N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]-2-N-(pyridin-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 497.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 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-(pyridin-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 58006191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).