N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C26H40N6O4S — CID 163809675

IUPACN-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C26H40N6O4S/c1-30-11-13-32(14-12-30)26-28-22-19-24(36-15-5-10-31-8-3-4-9-31)23(35-2)18-21(22)25(29-26)27-20-6-16-37(33,34)17-7-20/h18-20H,3-17H2,1-2H3,(H,27,28,29)
InChIKeyNMDFPYYTXXIYFX-UHFFFAOYSA-N
MW532.71 g/mol
LogP2.24
Rot. Bonds9

About N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163809675) has the molecular formula C26H40N6O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID163809675
Molecular FormulaC26H40N6O4S
Molecular Weight532.71 g/mol
Exact Mass532.28
IUPAC NameN-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C26H40N6O4S/c1-30-11-13-32(14-12-30)26-28-22-19-24(36-15-5-10-31-8-3-4-9-31)23(35-2)18-21(22)25(29-26)27-20-6-16-37(33,34)17-7-20/h18-20H,3-17H2,1-2H3,(H,27,28,29)
InChIKeyNMDFPYYTXXIYFX-UHFFFAOYSA-N
XLogP2.24
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 163772375
N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 53315872
N-(1-cyclopropylpiperidin-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine;6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163526287
6-methoxy-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 53315861
6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714452
N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 53315882
6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile
CID 177378118
6-methoxy-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 165146448
2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
CID 163855179
2-(4-benzyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 53315859
N-hydroxy-7-[6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-(piperidin-4-ylamino)quinazolin-7-yl]oxyheptanamide
CID 145433704
6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(oxan-4-yl)quinazolin-4-amine
CID 44604814

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163809675) is N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCN(C)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is NMDFPYYTXXIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O4S/c1-30-11-13-32(14-12-30)26-28-22-19-24(36-15-5-10-31-8-3-4-9-31)23(35-2)18-21(22)25(29-26)27-20-6-16-37(33,34)17-7-20/h18-20H,3-17H2,1-2H3,(H,27,28,29).
What are the key properties of N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 532.71 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163809675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).