1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea

C25H29N9O4S — CID 68639445

IUPAC1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
SMILESCC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)nc21
InChIInChI=1S/C25H29N9O4S/c1-16(2)34-24-21(30-32-34)23(33-12-14-38-15-13-33)28-22(29-24)17-4-6-18(7-5-17)26-25(35)27-19-8-10-20(11-9-19)31-39(3,36)37/h4-11,16,31H,12-15H2,1-3H3,(H2,26,27,35)
InChIKeyMOXWHRITVWONHH-UHFFFAOYSA-N
MW551.63 g/mol
LogP3.32
Rot. Bonds7

About 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea

1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea (PubChem CID 68639445) has the molecular formula C25H29N9O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
PubChem CID68639445
Molecular FormulaC25H29N9O4S
Molecular Weight551.63 g/mol
Exact Mass551.21
IUPAC Name1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
SMILESCC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)nc21
InChIInChI=1S/C25H29N9O4S/c1-16(2)34-24-21(30-32-34)23(33-12-14-38-15-13-33)28-22(29-24)17-4-6-18(7-5-17)26-25(35)27-19-8-10-20(11-9-19)31-39(3,36)37/h4-11,16,31H,12-15H2,1-3H3,(H2,26,27,35)
InChIKeyMOXWHRITVWONHH-UHFFFAOYSA-N
XLogP3.32
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
CID 68629876
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
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
N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
CID 86673496
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea
CID 57387417
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-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334276
N-[4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514586
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
3-[4-[[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]phenyl]-1,1-dimethylurea
CID 66586009

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea?
The IUPAC name of 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea (CID 68639445) is 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea is CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(NS(C)(=O)=O)cc4)cc3)nc21.
What is the InChIKey of 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea?
The InChIKey is MOXWHRITVWONHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O4S/c1-16(2)34-24-21(30-32-34)23(33-12-14-38-15-13-33)28-22(29-24)17-4-6-18(7-5-17)26-25(35)27-19-8-10-20(11-9-19)31-39(3,36)37/h4-11,16,31H,12-15H2,1-3H3,(H2,26,27,35).
What are the key properties of 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea?
1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea has a molecular weight of 551.63 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea is sourced from PubChem (CID 68639445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).