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

C27H36N8O4 — CID 122496503

IUPAC1-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
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3onc(C4CCN(C(=O)C(C)(C)NC)CC4)c3n2)cc1
InChIInChI=1S/C27H36N8O4/c1-27(2,29-4)25(36)35-11-9-17(10-12-35)20-21-22(39-33-20)24(34-13-15-38-16-14-34)32-23(31-21)18-5-7-19(8-6-18)30-26(37)28-3/h5-8,17,29H,9-16H2,1-4H3,(H2,28,30,37)
InChIKeyGIRQFENGHDJLAE-UHFFFAOYSA-N
MW536.64 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 122496503) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID122496503
Molecular FormulaC27H36N8O4
Molecular Weight536.64 g/mol
Exact Mass536.29
IUPAC Name1-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
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3onc(C4CCN(C(=O)C(C)(C)NC)CC4)c3n2)cc1
InChIInChI=1S/C27H36N8O4/c1-27(2,29-4)25(36)35-11-9-17(10-12-35)20-21-22(39-33-20)24(34-13-15-38-16-14-34)32-23(31-21)18-5-7-19(8-6-18)30-26(37)28-3/h5-8,17,29H,9-16H2,1-4H3,(H2,28,30,37)
InChIKeyGIRQFENGHDJLAE-UHFFFAOYSA-N
XLogP2.58
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
4-[3-(1-methylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]aniline
CID 145134799
1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
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
1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 58491949
1-methyl-3-[4-[4-morpholin-4-yl-1-[(3S)-piperidin-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68867726
1-methyl-3-[4-(4-morpholin-4-ylspiro[5H-furo[3,4-d]pyrimidine-7,1'-cyclopropane]-2-yl)phenyl]urea
CID 58118659
1-[4-[7-(1-aminocyclopropanecarbonyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea
CID 70234277
2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
CID 69274018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3onc(C4CCN(C(=O)C(C)(C)NC)CC4)c3n2)cc1.
What is the InChIKey of 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?
The InChIKey is GIRQFENGHDJLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4/c1-27(2,29-4)25(36)35-11-9-17(10-12-35)20-21-22(39-33-20)24(34-13-15-38-16-14-34)32-23(31-21)18-5-7-19(8-6-18)30-26(37)28-3/h5-8,17,29H,9-16H2,1-4H3,(H2,28,30,37).
What are the key properties of 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?
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 has a molecular weight of 536.64 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122496503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).