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

C23H31N5O4S — CID 121408567

IUPAC1-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
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1C(C)S(O)(O)CC2
InChIInChI=1S/C23H31N5O4S/c1-14-13-32-11-10-28(14)22-20-15(2)33(30,31)12-9-19(20)26-21(27-22)16-3-5-17(6-4-16)24-23(29)25-18-7-8-18/h3-6,14-15,18,30-31H,7-13H2,1-2H3,(H2,24,25,29)
InChIKeyRRTVMVKVLRIRKM-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.02
Rot. Bonds4

About 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

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 (PubChem CID 121408567) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID121408567
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name1-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
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1C(C)S(O)(O)CC2
InChIInChI=1S/C23H31N5O4S/c1-14-13-32-11-10-28(14)22-20-15(2)33(30,31)12-9-19(20)26-21(27-22)16-3-5-17(6-4-16)24-23(29)25-18-7-8-18/h3-6,14-15,18,30-31H,7-13H2,1-2H3,(H2,24,25,29)
InChIKeyRRTVMVKVLRIRKM-UHFFFAOYSA-N
XLogP4.02
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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-[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
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-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
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-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-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-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912975
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-cyclobutyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276045
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239053
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1C(C)S(O)(O)CC2.
What is the InChIKey of 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?
The InChIKey is RRTVMVKVLRIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-14-13-32-11-10-28(14)22-20-15(2)33(30,31)12-9-19(20)26-21(27-22)16-3-5-17(6-4-16)24-23(29)25-18-7-8-18/h3-6,14-15,18,30-31H,7-13H2,1-2H3,(H2,24,25,29).
What are the key properties of 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?
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 has a molecular weight of 473.60 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121408567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).