9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine

C23H29N7OS — CID 88852978

IUPAC9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OCCN2C
InChIInChI=1S/C23H29N7OS/c1-6-15-12-16-17(31-11-10-29(16)5)13-18(15)32-22-28-19-20(24)25-14-26-21(19)30(22)9-7-8-27-23(2,3)4/h1,12-14,27H,7-11H2,2-5H3,(H2,24,25,26)
InChIKeyHTKMVETXQLTXOD-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.15
Rot. Bonds6

About 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine

9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine (PubChem CID 88852978) has the molecular formula C23H29N7OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
PubChem CID88852978
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OCCN2C
InChIInChI=1S/C23H29N7OS/c1-6-15-12-16-17(31-11-10-29(16)5)13-18(15)32-22-28-19-20(24)25-14-26-21(19)30(22)9-7-8-27-23(2,3)4/h1,12-14,27H,7-11H2,2-5H3,(H2,24,25,26)
InChIKeyHTKMVETXQLTXOD-UHFFFAOYSA-N
XLogP3.15
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine (CID 88852978) is 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OCCN2C.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
The InChIKey is HTKMVETXQLTXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-6-15-12-16-17(31-11-10-29(16)5)13-18(15)32-22-28-19-20(24)25-14-26-21(19)30(22)9-7-8-27-23(2,3)4/h1,12-14,27H,7-11H2,2-5H3,(H2,24,25,26).
What are the key properties of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine has a molecular weight of 451.60 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 88852978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).