3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium

C19H18N5O2S+ — CID 90980361

IUPAC3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium
SMILESC[N+]#Cc1cccc(-c2nc(N)c3cc(C(=O)N4CCOCC4)sc3n2)c1
InChIInChI=1S/C19H17N5O2S/c1-21-11-12-3-2-4-13(9-12)17-22-16(20)14-10-15(27-18(14)23-17)19(25)24-5-7-26-8-6-24/h2-4,9-10H,5-8H2,1H3,(H-,20,22,23,25)/p+1
InChIKeyYDYIVUBARVCVAO-UHFFFAOYSA-O
MW380.45 g/mol
LogP2.72
Rot. Bonds2

About 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium

3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium (PubChem CID 90980361) has the molecular formula C19H18N5O2S+ and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium.

Molecular Properties

Compound Name3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium
PubChem CID90980361
Molecular FormulaC19H18N5O2S+
Molecular Weight380.45 g/mol
Exact Mass380.12
IUPAC Name3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium
SMILESC[N+]#Cc1cccc(-c2nc(N)c3cc(C(=O)N4CCOCC4)sc3n2)c1
InChIInChI=1S/C19H17N5O2S/c1-21-11-12-3-2-4-13(9-12)17-22-16(20)14-10-15(27-18(14)23-17)19(25)24-5-7-26-8-6-24/h2-4,9-10H,5-8H2,1H3,(H-,20,22,23,25)/p+1
InChIKeyYDYIVUBARVCVAO-UHFFFAOYSA-O
XLogP2.72
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-amino-2-(5-methylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 45275616
[4-amino-2-(5-propan-2-ylfuran-2-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-tert-butylpiperazin-1-yl)methanone
CID 45275725
3-[4-amino-6-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45278618
[4-(6-methoxy-3-pyridinyl)-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 129160769
4-morpholin-4-yl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 59817867
(7-bromo-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 129160714
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
[4-amino-6-(3-bromophenyl)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 69183623
morpholin-4-yl-[5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methanone
CID 53119621
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
(4-methylpiperazin-1-yl)-[3-[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 59592999
[3-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-morpholin-4-ylmethanone
CID 50778885

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium?
The IUPAC name of 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium (CID 90980361) is 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium.
What is the SMILES notation for 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium?
The canonical SMILES for 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium is C[N+]#Cc1cccc(-c2nc(N)c3cc(C(=O)N4CCOCC4)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium?
The InChIKey is YDYIVUBARVCVAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N5O2S/c1-21-11-12-3-2-4-13(9-12)17-22-16(20)14-10-15(27-18(14)23-17)19(25)24-5-7-26-8-6-24/h2-4,9-10H,5-8H2,1H3,(H-,20,22,23,25)/p+1.
What are the key properties of 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium?
3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium has a molecular weight of 380.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-2-yl]-N-methylbenzonitrilium is sourced from PubChem (CID 90980361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).