1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea

C22H30FN5O4S — CID 121408548

IUPAC1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)S(O)(O)C3)c(F)c1
InChIInChI=1S/C22H30FN5O4S/c1-5-24-21(29)25-14-6-7-15(17(23)10-14)19-26-18-16(12-33(30,31)22(18,3)4)20(27-19)28-8-9-32-11-13(28)2/h6-7,10,13,30-31H,5,8-9,11-12H2,1-4H3,(H2,24,25,29)
InChIKeyZXHAZQHTEXAJPJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.15
Rot. Bonds4

About 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea

1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea (PubChem CID 121408548) has the molecular formula C22H30FN5O4S and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea
PubChem CID121408548
Molecular FormulaC22H30FN5O4S
Molecular Weight479.58 g/mol
Exact Mass479.20
IUPAC Name1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)S(O)(O)C3)c(F)c1
InChIInChI=1S/C22H30FN5O4S/c1-5-24-21(29)25-14-6-7-15(17(23)10-14)19-26-18-16(12-33(30,31)22(18,3)4)20(27-19)28-8-9-32-11-13(28)2/h6-7,10,13,30-31H,5,8-9,11-12H2,1-4H3,(H2,24,25,29)
InChIKeyZXHAZQHTEXAJPJ-UHFFFAOYSA-N
XLogP4.15
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea with MolForge

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Related Compounds

1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66678975
1-ethyl-3-[3-fluoro-4-[4-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea;hydrochloride
CID 66687862
1-ethyl-3-[4-[7-(2-hydroxypropyl)-7-methyl-4-(3-methylmorpholin-4-yl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 75306514
ethyl 2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-4-[(3R)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679248
1-[2,3-difluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 66679231
1-[4-[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-(oxetan-3-yl)urea
CID 78107317
1-ethyl-3-[4-[7-(3-hydroxypropyl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59634479
1-[4-[(7R)-7-[2-(dimethylamino)ethyl]-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 53237262
1-ethyl-3-[4-[(7S)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-7-(2-morpholin-4-ylethyl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67506512
1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 87107835
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239131
1-ethyl-3-[4-[(8S)-7-ethyl-8-methyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67478327

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
The IUPAC name of 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea (CID 121408548) is 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)S(O)(O)C3)c(F)c1.
What is the InChIKey of 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
The InChIKey is ZXHAZQHTEXAJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O4S/c1-5-24-21(29)25-14-6-7-15(17(23)10-14)19-26-18-16(12-33(30,31)22(18,3)4)20(27-19)28-8-9-32-11-13(28)2/h6-7,10,13,30-31H,5,8-9,11-12H2,1-4H3,(H2,24,25,29).
What are the key properties of 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea has a molecular weight of 479.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6,6-dihydroxy-7,7-dimethyl-4-(3-methylmorpholin-4-yl)-5H-thieno[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea is sourced from PubChem (CID 121408548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).