4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine

C29H31N7OS — CID 67609255

IUPAC4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
SMILESO=S1CCN(CCCNc2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)CC1
InChIInChI=1S/C29H31N7OS/c37-38-15-13-35(14-16-38)12-4-11-30-24-7-9-27-26(18-24)29(32-21-31-27)34-25-8-10-28-23(17-25)19-33-36(28)20-22-5-2-1-3-6-22/h1-3,5-10,17-19,21,30H,4,11-16,20H2,(H,31,32,34)
InChIKeyICEYNFMNQBNIOK-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.64
Rot. Bonds9

About 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine

4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine (PubChem CID 67609255) has the molecular formula C29H31N7OS and a molecular weight of 525.68 g/mol. Its IUPAC name is 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
PubChem CID67609255
Molecular FormulaC29H31N7OS
Molecular Weight525.68 g/mol
Exact Mass525.23
IUPAC Name4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
SMILESO=S1CCN(CCCNc2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)CC1
InChIInChI=1S/C29H31N7OS/c37-38-15-13-35(14-16-38)12-4-11-30-24-7-9-27-26(18-24)29(32-21-31-27)34-25-8-10-28-23(17-25)19-33-36(28)20-22-5-2-1-3-6-22/h1-3,5-10,17-19,21,30H,4,11-16,20H2,(H,31,32,34)
InChIKeyICEYNFMNQBNIOK-UHFFFAOYSA-N
XLogP4.64
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine with MolForge

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Related Compounds

N-(1-benzylindazol-5-yl)-6-piperidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 22727449
N-(1-benzylindazol-5-yl)-6-(1-methylimidazol-2-yl)quinazolin-4-amine
CID 22609765
5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
CID 86758083
N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
CID 67564900
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
4-N-[4-(benzenesulfonyl)phenyl]-6-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine
CID 67564968
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
2-N-(1-benzylindazol-5-yl)-4-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,5-triazine-2,4-diamine
CID 23536255
N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
CID 67565553
6-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 67566153
1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol
CID 143748984
N-(1-benzylindazol-5-yl)-6-chloropyrido[3,4-d]pyrimidin-2-amine
CID 90745460

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine (CID 67609255) is 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine is O=S1CCN(CCCNc2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)CC1.
What is the InChIKey of 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
The InChIKey is ICEYNFMNQBNIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS/c37-38-15-13-35(14-16-38)12-4-11-30-24-7-9-27-26(18-24)29(32-21-31-27)34-25-8-10-28-23(17-25)19-33-36(28)20-22-5-2-1-3-6-22/h1-3,5-10,17-19,21,30H,4,11-16,20H2,(H,31,32,34).
What are the key properties of 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine?
4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine has a molecular weight of 525.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylindazol-5-yl)-6-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]quinazoline-4,6-diamine is sourced from PubChem (CID 67609255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).