6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine

C22H26N6O3S — CID 123875951

IUPAC6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine
SMILESC=S(C)(=O)Nc1cc2ncnc(Nc3cc4cn[nH]c4cc3OC(C)C)c2c(C)c1OC
InChIInChI=1S/C22H26N6O3S/c1-12(2)31-19-9-15-14(10-25-27-15)7-16(19)26-22-20-13(3)21(30-4)18(28-32(5,6)29)8-17(20)23-11-24-22/h7-12H,5H2,1-4,6H3,(H,25,27)(H,28,29)(H,23,24,26)
InChIKeyBSEIEEFAPLVRSB-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.03
Rot. Bonds7

About 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine

6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine (PubChem CID 123875951) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine.

Molecular Properties

Compound Name6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine
PubChem CID123875951
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine
SMILESC=S(C)(=O)Nc1cc2ncnc(Nc3cc4cn[nH]c4cc3OC(C)C)c2c(C)c1OC
InChIInChI=1S/C22H26N6O3S/c1-12(2)31-19-9-15-14(10-25-27-15)7-16(19)26-22-20-13(3)21(30-4)18(28-32(5,6)29)8-17(20)23-11-24-22/h7-12H,5H2,1-4,6H3,(H,25,27)(H,28,29)(H,23,24,26)
InChIKeyBSEIEEFAPLVRSB-UHFFFAOYSA-N
XLogP4.03
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-cyclopropyl-6-N-(6-methoxy-1H-indazol-5-yl)-5-methylpyrimidine-4,6-diamine
CID 175369244
[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 90031633
N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-propan-2-yloxybenzenesulfonamide
CID 70648662
5-methanimidoyl-4-N-(6-methoxy-1H-indazol-5-yl)pyrimidine-4,6-diamine
CID 153159221
methyl 6-propan-2-yloxy-1H-indazole-5-carboxylate
CID 167136916
(7S)-N-(2-hydroxyethyl)-N-methyl-4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118096243
4-N-(6-methoxy-1H-indazol-5-yl)-5-N-phenylpyrimidine-4,5-diamine
CID 165148143
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-methyl-N-propan-2-ylcarbamate
CID 121408479
(2R)-2-[2-[(7-bromo-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]propanoic acid
CID 130404372
1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea
CID 123763617
1-oxa-6-azaspiro[3.3]heptan-6-yl-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 90015406
(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118061009

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine?
The IUPAC name of 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine (CID 123875951) is 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine.
What is the SMILES notation for 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine?
The canonical SMILES for 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine is C=S(C)(=O)Nc1cc2ncnc(Nc3cc4cn[nH]c4cc3OC(C)C)c2c(C)c1OC.
What is the InChIKey of 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine?
The InChIKey is BSEIEEFAPLVRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-12(2)31-19-9-15-14(10-25-27-15)7-16(19)26-22-20-13(3)21(30-4)18(28-32(5,6)29)8-17(20)23-11-24-22/h7-12H,5H2,1-4,6H3,(H,25,27)(H,28,29)(H,23,24,26).
What are the key properties of 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine?
6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine has a molecular weight of 454.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)-4-N-(6-propan-2-yloxy-1H-indazol-5-yl)quinazoline-4,7-diamine is sourced from PubChem (CID 123875951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).