N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C25H34FN5OS+2 — CID 2553400

IUPACN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(C[NH+]3CCCC3)nc(NC[C@@H](c3ccc(F)cc3)[NH+]3CCOCC3)c2c1C
InChIInChI=1S/C25H32FN5OS/c1-17-18(2)33-25-23(17)24(28-22(29-25)16-30-9-3-4-10-30)27-15-21(31-11-13-32-14-12-31)19-5-7-20(26)8-6-19/h5-8,21H,3-4,9-16H2,1-2H3,(H,27,28,29)/p+2/t21-/m0/s1
InChIKeyPVOAEWVWEGXMHH-NRFANRHFSA-P
MW471.65 g/mol
LogP1.69
Rot. Bonds7

About N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2553400) has the molecular formula C25H34FN5OS+2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2553400
Molecular FormulaC25H34FN5OS+2
Molecular Weight471.65 g/mol
Exact Mass471.25
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(C[NH+]3CCCC3)nc(NC[C@@H](c3ccc(F)cc3)[NH+]3CCOCC3)c2c1C
InChIInChI=1S/C25H32FN5OS/c1-17-18(2)33-25-23(17)24(28-22(29-25)16-30-9-3-4-10-30)27-15-21(31-11-13-32-14-12-31)19-5-7-20(26)8-6-19/h5-8,21H,3-4,9-16H2,1-2H3,(H,27,28,29)/p+2/t21-/m0/s1
InChIKeyPVOAEWVWEGXMHH-NRFANRHFSA-P
XLogP1.69
TPSA55.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(4-fluorophenyl)-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9212139
N-[(3-chlorophenyl)methyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9281609
2-[[5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl-dimethylazanium
CID 2093341
N-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-4-methylbenzenesulfonamide
CID 9318847
5-[[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 9332973
4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 2125585
N'-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 18075011
methyl 4-[5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzoate
CID 9281009
4-chloro-5,6-dimethyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 2412396
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9111922
N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9113338

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 2553400) is N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(C[NH+]3CCCC3)nc(NC[C@@H](c3ccc(F)cc3)[NH+]3CCOCC3)c2c1C.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PVOAEWVWEGXMHH-NRFANRHFSA-P. The full InChI is InChI=1S/C25H32FN5OS/c1-17-18(2)33-25-23(17)24(28-22(29-25)16-30-9-3-4-10-30)27-15-21(31-11-13-32-14-12-31)19-5-7-20(26)8-6-19/h5-8,21H,3-4,9-16H2,1-2H3,(H,27,28,29)/p+2/t21-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 471.65 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2553400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).