[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone

C20H22N4O2S — CID 171784172

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
SMILESCc1nc(OCc2ccc(C(=O)N3CCC(CN)C3)cc2)c2ccsc2n1
InChIInChI=1S/C20H22N4O2S/c1-13-22-18(17-7-9-27-19(17)23-13)26-12-14-2-4-16(5-3-14)20(25)24-8-6-15(10-21)11-24/h2-5,7,9,15H,6,8,10-12,21H2,1H3
InChIKeyYORAAUIAEOFOLN-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.00
Rot. Bonds5

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone (PubChem CID 171784172) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
PubChem CID171784172
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
SMILESCc1nc(OCc2ccc(C(=O)N3CCC(CN)C3)cc2)c2ccsc2n1
InChIInChI=1S/C20H22N4O2S/c1-13-22-18(17-7-9-27-19(17)23-13)26-12-14-2-4-16(5-3-14)20(25)24-8-6-15(10-21)11-24/h2-5,7,9,15H,6,8,10-12,21H2,1H3
InChIKeyYORAAUIAEOFOLN-UHFFFAOYSA-N
XLogP3.00
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
CID 171784168
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-tert-butylphenoxy)methyl]phenyl]methanone
CID 119483396
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(dimethylamino)-4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
CID 175578609
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone;hydrochloride
CID 119486917
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylphenyl]methanone
CID 175578664
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 115746439
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[(3R,4R)-3-hydroxy-4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-phenylmethanone
CID 135100189

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone (CID 171784172) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone is Cc1nc(OCc2ccc(C(=O)N3CCC(CN)C3)cc2)c2ccsc2n1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
The InChIKey is YORAAUIAEOFOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-22-18(17-7-9-27-19(17)23-13)26-12-14-2-4-16(5-3-14)20(25)24-8-6-15(10-21)11-24/h2-5,7,9,15H,6,8,10-12,21H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone has a molecular weight of 382.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone is sourced from PubChem (CID 171784172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).