N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)

C74H76F3N19O7S3 — CID 158460879

IUPACN-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)
SMILESCC(=O)Nc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)cc1.CC(=O)Nc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)cc1.CC(=O)Nc1ccc(CCN)cc1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1
InChIInChI=1S/2C25H25FN6O2S.C14H12FN5O2S.C10H14N2O/c2*1-14(18-11-19(26)13-27-12-18)28-25-31-22(23-24(32-25)30-16(3)35-23)21(34)6-4-5-17-7-9-20(10-8-17)29-15(2)33;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;1-8(13)12-10-4-2-9(3-5-10)6-7-11/h2*7-14H,4-6H2,1-3H3,(H,29,33)(H,28,31,32);3-6H,1-2H3,(H,21,22)(H,17,19,20);2-5H,6-7,11H2,1H3,(H,12,13)/t2*14-;6-;/m000./s1
InChIKeyHFDQNVQXXCYAEV-IAJPFGSKSA-N
MW1496.74 g/mol
LogP14.48
Rot. Bonds25

About N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)

N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide) (PubChem CID 158460879) has the molecular formula C74H76F3N19O7S3 and a molecular weight of 1496.74 g/mol. Its IUPAC name is N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide).

Molecular Properties

Compound NameN-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)
PubChem CID158460879
Molecular FormulaC74H76F3N19O7S3
Molecular Weight1496.74 g/mol
Exact Mass1495.53
IUPAC NameN-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)
SMILESCC(=O)Nc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)cc1.CC(=O)Nc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)cc1.CC(=O)Nc1ccc(CCN)cc1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1
InChIInChI=1S/2C25H25FN6O2S.C14H12FN5O2S.C10H14N2O/c2*1-14(18-11-19(26)13-27-12-18)28-25-31-22(23-24(32-25)30-16(3)35-23)21(34)6-4-5-17-7-9-20(10-8-17)29-15(2)33;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;1-8(13)12-10-4-2-9(3-5-10)6-7-11/h2*7-14H,4-6H2,1-3H3,(H,29,33)(H,28,31,32);3-6H,1-2H3,(H,21,22)(H,17,19,20);2-5H,6-7,11H2,1H3,(H,12,13)/t2*14-;6-;/m000./s1
InChIKeyHFDQNVQXXCYAEV-IAJPFGSKSA-N
XLogP14.48
TPSA375.53 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001496.74
LogP ≤ 514.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)?
The IUPAC name of N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide) (CID 158460879) is N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide).
What is the SMILES notation for N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)?
The canonical SMILES for N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide) is CC(=O)Nc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)cc1.CC(=O)Nc1ccc(CCCC(=O)c2nc(N[C@@H](C)c3cncc(F)c3)nc3nc(C)sc23)cc1.CC(=O)Nc1ccc(CCN)cc1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)O)c2s1.
What is the InChIKey of N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)?
The InChIKey is HFDQNVQXXCYAEV-IAJPFGSKSA-N. The full InChI is InChI=1S/2C25H25FN6O2S.C14H12FN5O2S.C10H14N2O/c2*1-14(18-11-19(26)13-27-12-18)28-25-31-22(23-24(32-25)30-16(3)35-23)21(34)6-4-5-17-7-9-20(10-8-17)29-15(2)33;1-6(8-3-9(15)5-16-4-8)17-14-19-10(13(21)22)11-12(20-14)18-7(2)23-11;1-8(13)12-10-4-2-9(3-5-10)6-7-11/h2*7-14H,4-6H2,1-3H3,(H,29,33)(H,28,31,32);3-6H,1-2H3,(H,21,22)(H,17,19,20);2-5H,6-7,11H2,1H3,(H,12,13)/t2*14-;6-;/m000./s1.
What are the key properties of N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)?
N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide) has a molecular weight of 1496.74 g/mol, XLogP of 14.48, 25 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide) is sourced from PubChem (CID 158460879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).