8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide

C30H39N9OS — CID 145226267

IUPAC8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide
SMILESCCSN1CC(CC)(n2cc(-c3cccc4cnc(Nc5cccc(N6CCN(C)CC6)c5)nc34)cn2)C1.NC=O
InChIInChI=1S/C29H36N8S.CH3NO/c1-4-29(20-36(21-29)38-5-2)37-19-23(18-31-37)26-11-6-8-22-17-30-28(33-27(22)26)32-24-9-7-10-25(16-24)35-14-12-34(3)13-15-35;2-1-3/h6-11,16-19H,4-5,12-15,20-21H2,1-3H3,(H,30,32,33);1H,(H2,2,3)
InChIKeyCLSXIJBYOCMNPE-UHFFFAOYSA-N
MW573.77 g/mol
LogP4.18
Rot. Bonds8

About 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide

8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide (PubChem CID 145226267) has the molecular formula C30H39N9OS and a molecular weight of 573.77 g/mol. Its IUPAC name is 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide.

Molecular Properties

Compound Name8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide
PubChem CID145226267
Molecular FormulaC30H39N9OS
Molecular Weight573.77 g/mol
Exact Mass573.30
IUPAC Name8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide
SMILESCCSN1CC(CC)(n2cc(-c3cccc4cnc(Nc5cccc(N6CCN(C)CC6)c5)nc34)cn2)C1.NC=O
InChIInChI=1S/C29H36N8S.CH3NO/c1-4-29(20-36(21-29)38-5-2)37-19-23(18-31-37)26-11-6-8-22-17-30-28(33-27(22)26)32-24-9-7-10-25(16-24)35-14-12-34(3)13-15-35;2-1-3/h6-11,16-19H,4-5,12-15,20-21H2,1-3H3,(H,30,32,33);1H,(H2,2,3)
InChIKeyCLSXIJBYOCMNPE-UHFFFAOYSA-N
XLogP4.18
TPSA108.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
2-(methylamino)-6-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzaldehyde
CID 138463164
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711644
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
CID 152989383
CID 152989383
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
CID 175199458
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635

Frequently Asked Questions

What is the IUPAC name of 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide?
The IUPAC name of 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide (CID 145226267) is 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide.
What is the SMILES notation for 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide?
The canonical SMILES for 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide is CCSN1CC(CC)(n2cc(-c3cccc4cnc(Nc5cccc(N6CCN(C)CC6)c5)nc34)cn2)C1.NC=O.
What is the InChIKey of 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide?
The InChIKey is CLSXIJBYOCMNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8S.CH3NO/c1-4-29(20-36(21-29)38-5-2)37-19-23(18-31-37)26-11-6-8-22-17-30-28(33-27(22)26)32-24-9-7-10-25(16-24)35-14-12-34(3)13-15-35;2-1-3/h6-11,16-19H,4-5,12-15,20-21H2,1-3H3,(H,30,32,33);1H,(H2,2,3).
What are the key properties of 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide?
8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide has a molecular weight of 573.77 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide is sourced from PubChem (CID 145226267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).