[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol

C25H32N6O3S — CID 139838757

IUPAC[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESCCNc1cc2nc(SCC)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C25H32N6O3S/c1-3-26-21-14-20-19(13-23(21)31(33)34)24(29-25(28-20)35-4-2)27-15-18-7-5-6-8-22(18)30-11-9-17(16-32)10-12-30/h5-8,13-14,17,26,32H,3-4,9-12,15-16H2,1-2H3,(H,27,28,29)
InChIKeyZPOXRTQUAMJUIF-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.90
Rot. Bonds10

About [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol

[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 139838757) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
PubChem CID139838757
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESCCNc1cc2nc(SCC)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C25H32N6O3S/c1-3-26-21-14-20-19(13-23(21)31(33)34)24(29-25(28-20)35-4-2)27-15-18-7-5-6-8-22(18)30-11-9-17(16-32)10-12-30/h5-8,13-14,17,26,32H,3-4,9-12,15-16H2,1-2H3,(H,27,28,29)
InChIKeyZPOXRTQUAMJUIF-UHFFFAOYSA-N
XLogP4.90
TPSA116.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol with MolForge

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Related Compounds

[1-[2-[[[2-chloro-7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 11123536
[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 139838763
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
4-N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 23293018
4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
CID 2766123
4-(4-benzylpiperidin-1-yl)-N-ethyl-6-nitroquinazolin-7-amine
CID 22921895
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-7-(ethylamino)-6-nitroquinazolin-2-yl]piperidine-4-carboxylate
CID 139838762
[1-(2-ethylphenyl)piperidin-4-yl]methanol
CID 117027933
4-[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]anilino]butan-1-ol
CID 23293052
2-[4-[[2-[[[7-(ethylamino)-6-nitroquinazolin-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 21465385
[1-[2-[[(3-propyl-1,2-dihydroimidazo[4,5-g]quinazolin-8-yl)amino]methyl]phenyl]piperidin-4-yl]methanol
CID 142635124
4-N-[[2-(1-adamantylamino)phenyl]methyl]-7-N-ethyl-6-nitroquinazoline-4,7-diamine
CID 54491828

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (CID 139838757) is [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is CCNc1cc2nc(SCC)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-].
What is the InChIKey of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is ZPOXRTQUAMJUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-26-21-14-20-19(13-23(21)31(33)34)24(29-25(28-20)35-4-2)27-15-18-7-5-6-8-22(18)30-11-9-17(16-32)10-12-30/h5-8,13-14,17,26,32H,3-4,9-12,15-16H2,1-2H3,(H,27,28,29).
What are the key properties of [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 496.64 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[[7-(ethylamino)-2-ethylsulfanyl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 139838757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).