6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine

C24H19N5O2S3 — CID 11409542

IUPAC6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESO=S(=O)(c1cccs1)n1ccc2cc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)ccc21
InChIInChI=1S/C24H19N5O2S3/c30-34(31,22-4-2-12-32-22)29-11-9-16-13-18(6-8-21(16)29)28-24-23-20(26-15-27-24)14-19(33-23)7-5-17-3-1-10-25-17/h2,4,6,8-9,11-15,17,25H,1,3,10H2,(H,26,27,28)/t17-/m1/s1
InChIKeyWYXFGUKKBDPVJK-QGZVFWFLSA-N
MW505.65 g/mol
LogP4.79
Rot. Bonds4

About 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine

6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11409542) has the molecular formula C24H19N5O2S3 and a molecular weight of 505.65 g/mol. Its IUPAC name is 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID11409542
Molecular FormulaC24H19N5O2S3
Molecular Weight505.65 g/mol
Exact Mass505.07
IUPAC Name6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESO=S(=O)(c1cccs1)n1ccc2cc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)ccc21
InChIInChI=1S/C24H19N5O2S3/c30-34(31,22-4-2-12-32-22)29-11-9-16-13-18(6-8-21(16)29)28-24-23-20(26-15-27-24)14-19(33-23)7-5-17-3-1-10-25-17/h2,4,6,8-9,11-15,17,25H,1,3,10H2,(H,26,27,28)/t17-/m1/s1
InChIKeyWYXFGUKKBDPVJK-QGZVFWFLSA-N
XLogP4.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride
CID 44527683
N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11268260
N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11178453
N-[1-(benzenesulfonyl)indol-5-yl]-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 11102921
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11340191
N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydroindol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11328938
N-(1-benzylindol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 90948871
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 90950583
N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 44527958
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 90728112
N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide
CID 91368334
4-[[6-(2-pyrrolidin-1-ylethynyl)thieno[3,2-d]pyrimidin-4-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87961630

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine (CID 11409542) is 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine is O=S(=O)(c1cccs1)n1ccc2cc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)ccc21.
What is the InChIKey of 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is WYXFGUKKBDPVJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H19N5O2S3/c30-34(31,22-4-2-12-32-22)29-11-9-16-13-18(6-8-21(16)29)28-24-23-20(26-15-27-24)14-19(33-23)7-5-17-3-1-10-25-17/h2,4,6,8-9,11-15,17,25H,1,3,10H2,(H,26,27,28)/t17-/m1/s1.
What are the key properties of 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine?
6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 505.65 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11409542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).