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

C23H29N5O4S — CID 71547865

About 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

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 (PubChem CID 71547865) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71547865
• Molecular Formula: C23H29N5O4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.19
• IUPAC Name: 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
• SMILES: CC1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2CS1(=O)=O
• InChI: InChI=1S/C23H29N5O4S/c1-14-12-32-10-9-28(14)22-19-13-33(30,31)15(2)11-20(19)26-21(27-22)16-3-5-17(6-4-16)24-23(29)25-18-7-8-18/h3-6,14-15,18H,7-13H2,1-2H3,(H2,24,25,29)/t14-,15?/m0/s1
• InChIKey: HQADXOKORBKKGD-MLCCFXAWSA-N
• XLogP: 2.51
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2CS1(=O)=O.

What is the InChIKey of 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?

The InChIKey is HQADXOKORBKKGD-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-14-12-32-10-9-28(14)22-19-13-33(30,31)15(2)11-20(19)26-21(27-22)16-3-5-17(6-4-16)24-23(29)25-18-7-8-18/h3-6,14-15,18H,7-13H2,1-2H3,(H2,24,25,29)/t14-,15?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 471.58 g/mol, XLogP of 2.51, 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-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 71547865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).