1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one

C23H29N5O — CID 25061757

IUPAC1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCCCCNc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIInChI=1S/C23H29N5O/c1-5-6-9-25-21-16(8-7-15-20(21)26-13-27-22(15)24)28-12-14(2)19-17(28)10-23(3,4)11-18(19)29/h7-8,12-13,25H,5-6,9-11H2,1-4H3,(H2,24,26,27)
InChIKeyYIHUCYQGKHTWKR-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.68
Rot. Bonds5

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

1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 25061757) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID25061757
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCCCCNc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIInChI=1S/C23H29N5O/c1-5-6-9-25-21-16(8-7-15-20(21)26-13-27-22(15)24)28-12-14(2)19-17(28)10-23(3,4)11-18(19)29/h7-8,12-13,25H,5-6,9-11H2,1-4H3,(H2,24,26,27)
InChIKeyYIHUCYQGKHTWKR-UHFFFAOYSA-N
XLogP4.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one (CID 25061757) is 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one is CCCCNc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12.
What is the InChIKey of 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is YIHUCYQGKHTWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-5-6-9-25-21-16(8-7-15-20(21)26-13-27-22(15)24)28-12-14(2)19-17(28)10-23(3,4)11-18(19)29/h7-8,12-13,25H,5-6,9-11H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 391.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-8-(butylamino)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 25061757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).