1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea

C23H29N5O4S — CID 71548515

IUPAC1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1c2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C(C)S1(=O)=O
InChIInChI=1S/C23H29N5O4S/c1-13-12-32-11-10-28(13)22-19-14(2)33(30,31)15(3)20(19)26-21(27-22)16-4-6-17(7-5-16)24-23(29)25-18-8-9-18/h4-7,13-15,18H,8-12H2,1-3H3,(H2,24,25,29)/t13-,14?,15?/m0/s1
InChIKeyZDQYTKONHYFZQR-NFOMZHRRSA-N
MW471.58 g/mol
LogP3.20
Rot. Bonds4

About 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea

1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 71548515) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID71548515
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1c2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C(C)S1(=O)=O
InChIInChI=1S/C23H29N5O4S/c1-13-12-32-11-10-28(13)22-19-14(2)33(30,31)15(3)20(19)26-21(27-22)16-4-6-17(7-5-16)24-23(29)25-18-8-9-18/h4-7,13-15,18H,8-12H2,1-3H3,(H2,24,25,29)/t13-,14?,15?/m0/s1
InChIKeyZDQYTKONHYFZQR-NFOMZHRRSA-N
XLogP3.20
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[5-methyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 78107357
1-cyclopropyl-3-[4-[6,6-dihydroxy-7-methyl-4-(3-methylmorpholin-4-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 121408558
1-cyclopropyl-3-[4-[6,6-dihydroxy-5-methyl-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 121408567
1-cyclopropyl-3-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 71547865
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
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-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912799
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912975
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44816976
1-cyclopropyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66688516
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-methyl-3-[4-[4-(3-methylmorpholin-4-yl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 78107134

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 71548515) is 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea is CC1c2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C(C)S1(=O)=O.
What is the InChIKey of 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is ZDQYTKONHYFZQR-NFOMZHRRSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-13-12-32-11-10-28(13)22-19-14(2)33(30,31)15(3)20(19)26-21(27-22)16-4-6-17(7-5-16)24-23(29)25-18-8-9-18/h4-7,13-15,18H,8-12H2,1-3H3,(H2,24,25,29)/t13-,14?,15?/m0/s1.
What are the key properties of 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 471.58 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[5,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 71548515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).