[2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen

C28H34N8O2S — CID 143790371

IUPAC[2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen
SMILESCCN(CCN)c1cccc(Nc2nc(-c3cc4c(s3)CCN(C(=O)c3cc(C)on3)C4)c3cc[nH]c3n2)c1.[H][H].[H][H]
InChIInChI=1S/C28H30N8O2S.2H2/c1-3-35(12-9-29)20-6-4-5-19(15-20)31-28-32-25(21-7-10-30-26(21)33-28)24-14-18-16-36(11-8-23(18)39-24)27(37)22-13-17(2)38-34-22;;/h4-7,10,13-15H,3,8-9,11-12,16,29H2,1-2H3,(H2,30,31,32,33);2*1H
InChIKeyIWDGINYEENNXRA-UHFFFAOYSA-N
MW546.70 g/mol
LogP5.20
Rot. Bonds8

About [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen

[2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen (PubChem CID 143790371) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen
PubChem CID143790371
Molecular FormulaC28H34N8O2S
Molecular Weight546.70 g/mol
Exact Mass546.25
IUPAC Name[2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen
SMILESCCN(CCN)c1cccc(Nc2nc(-c3cc4c(s3)CCN(C(=O)c3cc(C)on3)C4)c3cc[nH]c3n2)c1.[H][H].[H][H]
InChIInChI=1S/C28H30N8O2S.2H2/c1-3-35(12-9-29)20-6-4-5-19(15-20)31-28-32-25(21-7-10-30-26(21)33-28)24-14-18-16-36(11-8-23(18)39-24)27(37)22-13-17(2)38-34-22;;/h4-7,10,13-15H,3,8-9,11-12,16,29H2,1-2H3,(H2,30,31,32,33);2*1H
InChIKeyIWDGINYEENNXRA-UHFFFAOYSA-N
XLogP5.20
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen with MolForge

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Related Compounds

1-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl}-N-[1-(pyrimidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801143
1h-Pyrrolo[2,3-b]pyridine-2-carboxamide,1-[[5-(5-chloro-2-thienyl)-3-isoxazolyl]methyl]-n-[1-(1-methylethyl)-4-piperidinyl]-
CID 11465846
5-methyl-N-(2-pyridin-2-ylthieno[3,2-d]pyrimidin-4-yl)-1,2-oxazole-3-carboxamide
CID 44528594
N-[(1S)-1-[3-[8-(ethylamino)-12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 53322494
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 168276834
5-ethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90683855
5-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90683920
4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoxazole-3-carboxamide
CID 76684327
5-tert-butyl-N-[[4-[2-(1-ethylpyrazol-4-yl)-6-[[4-[7-[3-fluoro-4-[(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrazol-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2-oxazole-3-carboxamide
CID 149301824
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3,3,3-trifluoro-2-methylsulfanylpropyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 155155101
N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-4-fluoro-5-(2-methyl-3-pyridinyl)-1,2-oxazole-3-carboxamide
CID 178137598
N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide
CID 178137855

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen?
The IUPAC name of [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen (CID 143790371) is [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen.
What is the SMILES notation for [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen?
The canonical SMILES for [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen is CCN(CCN)c1cccc(Nc2nc(-c3cc4c(s3)CCN(C(=O)c3cc(C)on3)C4)c3cc[nH]c3n2)c1.[H][H].[H][H].
What is the InChIKey of [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen?
The InChIKey is IWDGINYEENNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2S.2H2/c1-3-35(12-9-29)20-6-4-5-19(15-20)31-28-32-25(21-7-10-30-26(21)33-28)24-14-18-16-36(11-8-23(18)39-24)27(37)22-13-17(2)38-34-22;;/h4-7,10,13-15H,3,8-9,11-12,16,29H2,1-2H3,(H2,30,31,32,33);2*1H.
What are the key properties of [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen?
[2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen has a molecular weight of 546.70 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[2-aminoethyl(ethyl)amino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;molecular hydrogen is sourced from PubChem (CID 143790371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).