1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one

C24H31N5OS — CID 25059432

IUPAC1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cn(-c2ccc3c(N)ncnc3c2SCCNC(C)C)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31N5OS/c1-14(2)26-8-9-31-22-17(7-6-16-21(22)27-13-28-23(16)25)29-12-15(3)20-18(29)10-24(4,5)11-19(20)30/h6-7,12-14,26H,8-11H2,1-5H3,(H2,25,27,28)
InChIKeyZKUDVBBMADRZIL-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.56
Rot. Bonds6

About 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one

1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 25059432) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID25059432
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cn(-c2ccc3c(N)ncnc3c2SCCNC(C)C)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H31N5OS/c1-14(2)26-8-9-31-22-17(7-6-16-21(22)27-13-28-23(16)25)29-12-15(3)20-18(29)10-24(4,5)11-19(20)30/h6-7,12-14,26H,8-11H2,1-5H3,(H2,25,27,28)
InChIKeyZKUDVBBMADRZIL-UHFFFAOYSA-N
XLogP4.56
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one (CID 25059432) is 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cn(-c2ccc3c(N)ncnc3c2SCCNC(C)C)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is ZKUDVBBMADRZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-14(2)26-8-9-31-22-17(7-6-16-21(22)27-13-28-23(16)25)29-12-15(3)20-18(29)10-24(4,5)11-19(20)30/h6-7,12-14,26H,8-11H2,1-5H3,(H2,25,27,28).
What are the key properties of 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 437.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-8-[2-(propan-2-ylamino)ethylsulfanyl]quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 25059432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).