4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid

C27H28FN9O4 — CID 68629876

IUPAC4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(C(=O)O)CC4)c3n2)cc1
InChIInChI=1S/C27H28FN9O4/c28-18-3-7-20(8-4-18)30-26(38)29-19-5-1-17(2-6-19)23-31-24(35-13-15-41-16-14-35)22-25(32-23)37(34-33-22)21-9-11-36(12-10-21)27(39)40/h1-8,21H,9-16H2,(H,39,40)(H2,29,30,38)
InChIKeyZEFNBVIGRHNUSI-UHFFFAOYSA-N
MW561.58 g/mol
LogP3.82
Rot. Bonds5

About 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid

4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid (PubChem CID 68629876) has the molecular formula C27H28FN9O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
PubChem CID68629876
Molecular FormulaC27H28FN9O4
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Name4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(C(=O)O)CC4)c3n2)cc1
InChIInChI=1S/C27H28FN9O4/c28-18-3-7-20(8-4-18)30-26(38)29-19-5-1-17(2-6-19)23-31-24(35-13-15-41-16-14-35)22-25(32-23)37(34-33-22)21-9-11-36(12-10-21)27(39)40/h1-8,21H,9-16H2,(H,39,40)(H2,29,30,38)
InChIKeyZEFNBVIGRHNUSI-UHFFFAOYSA-N
XLogP3.82
TPSA150.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 68866728
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
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
4-(5-chloro-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl)piperidine-1-carboxylic acid
CID 87526359
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866692
[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 87647347
methyl 4-[6-[4-[(4-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866660
1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
CID 68639445
methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69274091
[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865060

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid (CID 68629876) is 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid is O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(C(=O)O)CC4)c3n2)cc1.
What is the InChIKey of 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is ZEFNBVIGRHNUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O4/c28-18-3-7-20(8-4-18)30-26(38)29-19-5-1-17(2-6-19)23-31-24(35-13-15-41-16-14-35)22-25(32-23)37(34-33-22)21-9-11-36(12-10-21)27(39)40/h1-8,21H,9-16H2,(H,39,40)(H2,29,30,38).
What are the key properties of 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid?
4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 561.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68629876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).