3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide

C34H37N9O4S — CID 161210813

IUPAC3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(=O)NCCOCCC(=O)N(Cc1ccncc1)Cc1ccc2c(c1)Sc1cc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)ccc1N2C
InChIInChI=1S/C34H37N9O4S/c1-21-38-32(35)31-33(39-21)43(34(46)40-31)20-25-5-7-27-29(17-25)48-28-16-24(4-6-26(28)41(27)3)19-42(18-23-8-11-36-12-9-23)30(45)10-14-47-15-13-37-22(2)44/h4-9,11-12,16-17H,10,13-15,18-20H2,1-3H3,(H,37,44)(H,40,46)(H2,35,38,39)
InChIKeyRJEOMZZLFMUJLR-UHFFFAOYSA-N
MW667.80 g/mol
LogP3.76
Rot. Bonds12

About 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide

3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 161210813) has the molecular formula C34H37N9O4S and a molecular weight of 667.80 g/mol. Its IUPAC name is 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide
PubChem CID161210813
Molecular FormulaC34H37N9O4S
Molecular Weight667.80 g/mol
Exact Mass667.27
IUPAC Name3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide
SMILESCC(=O)NCCOCCC(=O)N(Cc1ccncc1)Cc1ccc2c(c1)Sc1cc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)ccc1N2C
InChIInChI=1S/C34H37N9O4S/c1-21-38-32(35)31-33(39-21)43(34(46)40-31)20-25-5-7-27-29(17-25)48-28-16-24(4-6-26(28)41(27)3)19-42(18-23-8-11-36-12-9-23)30(45)10-14-47-15-13-37-22(2)44/h4-9,11-12,16-17H,10,13-15,18-20H2,1-3H3,(H,37,44)(H,40,46)(H2,35,38,39)
InChIKeyRJEOMZZLFMUJLR-UHFFFAOYSA-N
XLogP3.76
TPSA164.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
CID 159048868
6-amino-2-butoxy-9-[[10-methyl-7-[(propan-2-ylamino)methyl]phenothiazin-3-yl]methyl]-7H-purin-8-one
CID 154584491
3-(2-aminoethoxy)-N-[[4-[[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]oxy]phenyl]methyl]-N-methylpropanamide
CID 147547385
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylpropanamide
CID 159104013
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate
CID 123453355
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylpropanamide;[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[[6-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-3-pyridinyl]methyl]-N-cyclobutylcarbamate
CID 162160309
6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one
CID 66921141
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
CID 159583005
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide (CID 161210813) is 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide is CC(=O)NCCOCCC(=O)N(Cc1ccncc1)Cc1ccc2c(c1)Sc1cc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)ccc1N2C.
What is the InChIKey of 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is RJEOMZZLFMUJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N9O4S/c1-21-38-32(35)31-33(39-21)43(34(46)40-31)20-25-5-7-27-29(17-25)48-28-16-24(4-6-26(28)41(27)3)19-42(18-23-8-11-36-12-9-23)30(45)10-14-47-15-13-37-22(2)44/h4-9,11-12,16-17H,10,13-15,18-20H2,1-3H3,(H,37,44)(H,40,46)(H2,35,38,39).
What are the key properties of 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide?
3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 667.80 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethoxy)-N-[[7-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]-10-methylphenothiazin-3-yl]methyl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 161210813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).