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

C23H29N7OS — CID 122667852

IUPAC9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OC(C)CN2
InChIInChI=1S/C23H29N7OS/c1-6-15-10-16-17(31-14(2)12-25-16)11-18(15)32-22-29-19-20(24)26-13-27-21(19)30(22)9-7-8-28-23(3,4)5/h1,10-11,13-14,25,28H,7-9,12H2,2-5H3,(H2,24,26,27)
InChIKeyIBANAQRWSCEMPV-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.51
Rot. Bonds6

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

9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine (PubChem CID 122667852) 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-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
PubChem CID122667852
Molecular FormulaC23H29N7OS
Molecular Weight451.60 g/mol
Exact Mass451.22
IUPAC Name9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
SMILESC#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OC(C)CN2
InChIInChI=1S/C23H29N7OS/c1-6-15-10-16-17(31-14(2)12-25-16)11-18(15)32-22-29-19-20(24)26-13-27-21(19)30(22)9-7-8-28-23(3,4)5/h1,10-11,13-14,25,28H,7-9,12H2,2-5H3,(H2,24,26,27)
InChIKeyIBANAQRWSCEMPV-UHFFFAOYSA-N
XLogP3.51
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine
CID 88852978
9-[3-(tert-butylamino)propyl]-8-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]purin-6-amine
CID 126605453
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087
9-(3-aminopropyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274785
N-[2-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-2,2-dimethylpropanamide
CID 90073015
1-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-3-(tert-butylamino)propan-2-ol
CID 87274900
8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347044
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]cyclopropene-1-sulfonamide
CID 122513023
9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274714
N-[3-[6-amino-8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]methanesulfonamide
CID 66562590
3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propanamide
CID 90073357
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828

Frequently Asked Questions

What is the IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine (CID 122667852) is 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine is C#Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCCNC(C)(C)C)OC(C)CN2.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
The InChIKey is IBANAQRWSCEMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7OS/c1-6-15-10-16-17(31-14(2)12-25-16)11-18(15)32-22-29-19-20(24)26-13-27-21(19)30(22)9-7-8-28-23(3,4)5/h1,10-11,13-14,25,28H,7-9,12H2,2-5H3,(H2,24,26,27).
What are the key properties of 9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-8-[(6-ethynyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine has a molecular weight of 451.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 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-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 122667852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).