1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one

C20H23N9O2S — CID 110148229

IUPAC1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
SMILESCCc1cc2c(NCCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)ncnc2s1
InChIInChI=1S/C20H23N9O2S/c1-2-11-5-12-18(24-9-26-20(12)32-11)22-4-3-15(31)28-6-13(14(30)7-28)29-10-27-16-17(21)23-8-25-19(16)29/h5,8-10,13-14,30H,2-4,6-7H2,1H3,(H2,21,23,25)(H,22,24,26)/t13-,14-/m1/s1
InChIKeyXCVUPZDSOQIODL-ZIAGYGMSSA-N
MW453.53 g/mol
LogP1.22
Rot. Bonds6

About 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one

1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one (PubChem CID 110148229) has the molecular formula C20H23N9O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
PubChem CID110148229
Molecular FormulaC20H23N9O2S
Molecular Weight453.53 g/mol
Exact Mass453.17
IUPAC Name1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
SMILESCCc1cc2c(NCCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)ncnc2s1
InChIInChI=1S/C20H23N9O2S/c1-2-11-5-12-18(24-9-26-20(12)32-11)22-4-3-15(31)28-6-13(14(30)7-28)29-10-27-16-17(21)23-8-25-19(16)29/h5,8-10,13-14,30H,2-4,6-7H2,1H3,(H2,21,23,25)(H,22,24,26)/t13-,14-/m1/s1
InChIKeyXCVUPZDSOQIODL-ZIAGYGMSSA-N
XLogP1.22
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110148228
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-bis(2-methylpropyl)propanamide
CID 39082289
3-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457
N-cyclopentyl-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39084937
N-(4-bromophenyl)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 52687743
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 110162785
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
CID 110163214
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 31539204
N-ethyl-N'-(6-ethylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
CID 54906628
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
CID 102480260

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one (CID 110148229) is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one is CCc1cc2c(NCCC(=O)N3C[C@@H](O)[C@H](n4cnc5c(N)ncnc54)C3)ncnc2s1.
What is the InChIKey of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
The InChIKey is XCVUPZDSOQIODL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H23N9O2S/c1-2-11-5-12-18(24-9-26-20(12)32-11)22-4-3-15(31)28-6-13(14(30)7-28)29-10-27-16-17(21)23-8-25-19(16)29/h5,8-10,13-14,30H,2-4,6-7H2,1H3,(H2,21,23,25)(H,22,24,26)/t13-,14-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one?
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one has a molecular weight of 453.53 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one is sourced from PubChem (CID 110148229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).