1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

C28H32N8O3 — CID 122496475

IUPAC1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3onc(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C28H32N8O3/c1-29-28(37)31-22-6-4-21(5-7-22)26-32-24-23(34-39-25(24)27(33-26)36-13-15-38-16-14-36)20-8-11-35(12-9-20)18-19-3-2-10-30-17-19/h2-7,10,17,20H,8-9,11-16,18H2,1H3,(H2,29,31,37)
InChIKeyLNKPDJNHARNWKQ-UHFFFAOYSA-N
MW528.62 g/mol
LogP3.65
Rot. Bonds6

About 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (PubChem CID 122496475) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
PubChem CID122496475
Molecular FormulaC28H32N8O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Name1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3onc(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIInChI=1S/C28H32N8O3/c1-29-28(37)31-22-6-4-21(5-7-22)26-32-24-23(34-39-25(24)27(33-26)36-13-15-38-16-14-36)20-8-11-35(12-9-20)18-19-3-2-10-30-17-19/h2-7,10,17,20H,8-9,11-16,18H2,1H3,(H2,29,31,37)
InChIKeyLNKPDJNHARNWKQ-UHFFFAOYSA-N
XLogP3.65
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea with MolForge

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Related Compounds

1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea
CID 122496465
1-methyl-3-[4-[3-[1-[2-methyl-2-(methylamino)propanoyl]piperidin-4-yl]-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 122496503
1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25260914
4-[3-(1-methylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]aniline
CID 145134799
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 25196220
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 25195893
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-methoxyethyl)urea
CID 25195789
1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68866595
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea
CID 44814559
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea
CID 68865478

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (CID 122496475) is 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3onc(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The InChIKey is LNKPDJNHARNWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-29-28(37)31-22-6-4-21(5-7-22)26-32-24-23(34-39-25(24)27(33-26)36-13-15-38-16-14-36)20-8-11-35(12-9-20)18-19-3-2-10-30-17-19/h2-7,10,17,20H,8-9,11-16,18H2,1H3,(H2,29,31,37).
What are the key properties of 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea has a molecular weight of 528.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 122496475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).