1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea

C32H32FN9O2 — CID 68629491

IUPAC1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(CC4CN(Cc5ccc(F)cc5)C4)c3n2)cc1
InChIInChI=1S/C32H32FN9O2/c33-25-10-6-22(7-11-25)18-40-19-23(20-40)21-42-31-28(38-39-42)30(41-14-16-44-17-15-41)36-29(37-31)24-8-12-27(13-9-24)35-32(43)34-26-4-2-1-3-5-26/h1-13,23H,14-21H2,(H2,34,35,43)
InChIKeySYYKAIDNDAWKQN-UHFFFAOYSA-N
MW593.67 g/mol
LogP4.64
Rot. Bonds8

About 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea

1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea (PubChem CID 68629491) has the molecular formula C32H32FN9O2 and a molecular weight of 593.67 g/mol. Its IUPAC name is 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
PubChem CID68629491
Molecular FormulaC32H32FN9O2
Molecular Weight593.67 g/mol
Exact Mass593.27
IUPAC Name1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(CC4CN(Cc5ccc(F)cc5)C4)c3n2)cc1
InChIInChI=1S/C32H32FN9O2/c33-25-10-6-22(7-11-25)18-40-19-23(20-40)21-42-31-28(38-39-42)30(41-14-16-44-17-15-41)36-29(37-31)24-8-12-27(13-9-24)35-32(43)34-26-4-2-1-3-5-26/h1-13,23H,14-21H2,(H2,34,35,43)
InChIKeySYYKAIDNDAWKQN-UHFFFAOYSA-N
XLogP4.64
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea with MolForge

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Related Compounds

1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
CID 68629876
1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 68640323
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 68639799
methyl 4-[[5-(3-fluoro-5-hydroxyphenyl)-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]methyl]benzoate
CID 68638989
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
1-[2-(dimethylamino)ethyl]-3-[4-[3-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 68638429
1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
CID 68639445
1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea
CID 44814559
ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 25196220
1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601280

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea (CID 68629491) is 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(CC4CN(Cc5ccc(F)cc5)C4)c3n2)cc1.
What is the InChIKey of 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The InChIKey is SYYKAIDNDAWKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O2/c33-25-10-6-22(7-11-25)18-40-19-23(20-40)21-42-31-28(38-39-42)30(41-14-16-44-17-15-41)36-29(37-31)24-8-12-27(13-9-24)35-32(43)34-26-4-2-1-3-5-26/h1-13,23H,14-21H2,(H2,34,35,43).
What are the key properties of 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea has a molecular weight of 593.67 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 68629491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).