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

C32H33N9O2 — CID 68641598

IUPAC1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(CC4CN(Cc5ccccc5)C4)c3n2)cc1
InChIInChI=1S/C32H33N9O2/c42-32(33-26-9-5-2-6-10-26)34-27-13-11-25(12-14-27)29-35-30(40-15-17-43-18-16-40)28-31(36-29)41(38-37-28)22-24-20-39(21-24)19-23-7-3-1-4-8-23/h1-14,24H,15-22H2,(H2,33,34,42)
InChIKeyPMGVWLUGAPYXLG-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.50
Rot. Bonds8

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

1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea (PubChem CID 68641598) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
PubChem CID68641598
Molecular FormulaC32H33N9O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(CC4CN(Cc5ccccc5)C4)c3n2)cc1
InChIInChI=1S/C32H33N9O2/c42-32(33-26-9-5-2-6-10-26)34-27-13-11-25(12-14-27)29-35-30(40-15-17-43-18-16-40)28-31(36-29)41(38-37-28)22-24-20-39(21-24)19-23-7-3-1-4-8-23/h1-14,24H,15-22H2,(H2,33,34,42)
InChIKeyPMGVWLUGAPYXLG-UHFFFAOYSA-N
XLogP4.50
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 68639799
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
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
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-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
CID 68639445
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 25196220
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-[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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea (CID 68641598) is 1-[4-[3-[(1-benzylazetidin-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-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[3-[(1-benzylazetidin-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(Cc5ccccc5)C4)c3n2)cc1.
What is the InChIKey of 1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
The InChIKey is PMGVWLUGAPYXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2/c42-32(33-26-9-5-2-6-10-26)34-27-13-11-25(12-14-27)29-35-30(40-15-17-43-18-16-40)28-31(36-29)41(38-37-28)22-24-20-39(21-24)19-23-7-3-1-4-8-23/h1-14,24H,15-22H2,(H2,33,34,42).
What are the key properties of 1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea?
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea has a molecular weight of 575.68 g/mol, XLogP of 4.50, 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-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 68641598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).