4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline

C19H27N6O5S- — CID 175190160

IUPAC4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCC(C(C)CN(NS(=O)[O-])C(N)=O)CC3)c2cc1OC
InChIInChI=1S/C19H28N6O5S/c1-12(10-25(19(20)26)23-31(27)28)13-4-6-24(7-5-13)18-14-8-16(29-2)17(30-3)9-15(14)21-11-22-18/h8-9,11-13,23H,4-7,10H2,1-3H3,(H2,20,26)(H,27,28)/p-1
InChIKeySYHXRQUBVOHXPC-UHFFFAOYSA-M
MW451.53 g/mol
LogP1.18
Rot. Bonds8

About 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline

4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline (PubChem CID 175190160) has the molecular formula C19H27N6O5S- and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline.

Molecular Properties

Compound Name4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline
PubChem CID175190160
Molecular FormulaC19H27N6O5S-
Molecular Weight451.53 g/mol
Exact Mass451.18
IUPAC Name4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline
SMILESCOc1cc2ncnc(N3CCC(C(C)CN(NS(=O)[O-])C(N)=O)CC3)c2cc1OC
InChIInChI=1S/C19H28N6O5S/c1-12(10-25(19(20)26)23-31(27)28)13-4-6-24(7-5-13)18-14-8-16(29-2)17(30-3)9-15(14)21-11-22-18/h8-9,11-13,23H,4-7,10H2,1-3H3,(H2,20,26)(H,27,28)/p-1
InChIKeySYHXRQUBVOHXPC-UHFFFAOYSA-M
XLogP1.18
TPSA145.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
CID 18607961
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693152
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
[cyclopropyl-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]sulfamoyl] carbamate
CID 155125456
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154
1-(6,7-dimethoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 58770571
7-chloro-6-methoxy-4-[4-[2-(sulfinatoamino)ethyl]piperidin-1-yl]quinazoline
CID 155100120
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
1-(6,7-dimethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 21487876

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline?
The IUPAC name of 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline (CID 175190160) is 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline.
What is the SMILES notation for 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline?
The canonical SMILES for 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline is COc1cc2ncnc(N3CCC(C(C)CN(NS(=O)[O-])C(N)=O)CC3)c2cc1OC.
What is the InChIKey of 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline?
The InChIKey is SYHXRQUBVOHXPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28N6O5S/c1-12(10-25(19(20)26)23-31(27)28)13-4-6-24(7-5-13)18-14-8-16(29-2)17(30-3)9-15(14)21-11-22-18/h8-9,11-13,23H,4-7,10H2,1-3H3,(H2,20,26)(H,27,28)/p-1.
What are the key properties of 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline?
4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline has a molecular weight of 451.53 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[carbamoyl-(sulfinatoamino)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinazoline is sourced from PubChem (CID 175190160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).