3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol

C31H47N7O2 — CID 143899313

IUPAC3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol
SMILESCc1cc2nc(NCCCO)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1C
InChIInChI=1S/C31H47N7O2/c1-22-19-25-27(20-23(22)2)34-31(32-13-8-17-39)35-30(25)33-24-11-14-38(15-12-24)21-26-28(37(5)6)9-7-10-29(26)40-18-16-36(3)4/h7,9-10,19-20,24,39H,8,11-18,21H2,1-6H3,(H2,32,33,34,35)
InChIKeyOKFGQSYEHAVHFP-UHFFFAOYSA-N
MW549.76 g/mol
LogP4.12
Rot. Bonds13

About 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol

3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol (PubChem CID 143899313) has the molecular formula C31H47N7O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol
PubChem CID143899313
Molecular FormulaC31H47N7O2
Molecular Weight549.76 g/mol
Exact Mass549.38
IUPAC Name3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol
SMILESCc1cc2nc(NCCCO)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1C
InChIInChI=1S/C31H47N7O2/c1-22-19-25-27(20-23(22)2)34-31(32-13-8-17-39)35-30(25)33-24-11-14-38(15-12-24)21-26-28(37(5)6)9-7-10-29(26)40-18-16-36(3)4/h7,9-10,19-20,24,39H,8,11-18,21H2,1-6H3,(H2,32,33,34,35)
InChIKeyOKFGQSYEHAVHFP-UHFFFAOYSA-N
XLogP4.12
TPSA89.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol with MolForge

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Related Compounds

5-{[1-(2-Fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
CID 23729147
7-(2-Ethoxynaphthalen-1-Yl)-6-Methylquinazoline-2,4-Diamine
CID 53346511
N~2~-(3-methoxyphenyl)-N~4~-(tetrahydro-2-furanylmethyl)-2,4-quinazolinediamine hydrochloride
CID 2951909
2-Aminoquinazoline 10
CID 5330309
2-Aminoquinazoline 19
CID 5330317
5-[[1-(Piperidin-4-ylmethyl)piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 50997768
2-((2-(1-Fluorocyclopropyl)-4-(4-(2-methoxyphenyl)piperidin-1-yl)quinazolin-6-yl)(methyl)amino)ethan-1-ol
CID 118610427
5-[(1-Benzylpiperidin-4-yl)methoxy]quinazoline-2,4-diamine
CID 57576574
2-((2-((3-Methoxyphenyl)amino)quinazolin-4-yl)amino)ethanol hydrochloride
CID 11834445
7-(2-Ethoxyphenyl)quinazoline-2,4-diamine
CID 56666219
7-(2-Ethoxy-5-methylphenyl)-6-methylquinazoline-2,4-diamine
CID 56673138
7-(2-Ethoxy-5-pyridin-3-ylphenyl)quinazoline-2,4-diamine
CID 56679775

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol?
The IUPAC name of 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) is 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol is Cc1cc2nc(NCCCO)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1C.
What is the InChIKey of 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol?
The InChIKey is OKFGQSYEHAVHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O2/c1-22-19-25-27(20-23(22)2)34-31(32-13-8-17-39)35-30(25)33-24-11-14-38(15-12-24)21-26-28(37(5)6)9-7-10-29(26)40-18-16-36(3)4/h7,9-10,19-20,24,39H,8,11-18,21H2,1-6H3,(H2,32,33,34,35).
What are the key properties of 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol?
3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol has a molecular weight of 549.76 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]amino]-6,7-dimethylquinazolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 143899313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).