1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea

C27H26N6O2S2 — CID 89154487

IUPAC1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea
SMILESCSc1c(-c2cccnc2)nc(-c2ccc(N(S)C(=O)Nc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H26N6O2S2/c1-37-24-23(20-6-5-13-28-18-20)30-25(31-26(24)32-14-16-35-17-15-32)19-9-11-22(12-10-19)33(36)27(34)29-21-7-3-2-4-8-21/h2-13,18,36H,14-17H2,1H3,(H,29,34)
InChIKeyAZCDIZJJFRVXLK-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.65
Rot. Bonds6

About 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea

1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea (PubChem CID 89154487) has the molecular formula C27H26N6O2S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea
PubChem CID89154487
Molecular FormulaC27H26N6O2S2
Molecular Weight530.68 g/mol
Exact Mass530.16
IUPAC Name1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea
SMILESCSc1c(-c2cccnc2)nc(-c2ccc(N(S)C(=O)Nc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H26N6O2S2/c1-37-24-23(20-6-5-13-28-18-20)30-25(31-26(24)32-14-16-35-17-15-32)19-9-11-22(12-10-19)33(36)27(34)29-21-7-3-2-4-8-21/h2-13,18,36H,14-17H2,1H3,(H,29,34)
InChIKeyAZCDIZJJFRVXLK-UHFFFAOYSA-N
XLogP5.65
TPSA83.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 68918416
N-[3-(4-morpholin-4-yl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-6-yl)phenyl]acetamide
CID 59829571
N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
CID 86673496
ethyl 4-methyl-6-morpholin-4-yl-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 139881750
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515681
2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 154265658
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 68639799
4-morpholin-4-yl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 59817867
4-(6-methyl-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)morpholine
CID 2547146

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea?
The IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea (CID 89154487) is 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea.
What is the SMILES notation for 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea?
The canonical SMILES for 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea is CSc1c(-c2cccnc2)nc(-c2ccc(N(S)C(=O)Nc3ccccc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea?
The InChIKey is AZCDIZJJFRVXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S2/c1-37-24-23(20-6-5-13-28-18-20)30-25(31-26(24)32-14-16-35-17-15-32)19-9-11-22(12-10-19)33(36)27(34)29-21-7-3-2-4-8-21/h2-13,18,36H,14-17H2,1H3,(H,29,34).
What are the key properties of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea?
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea has a molecular weight of 530.68 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenyl-1-sulfanylurea is sourced from PubChem (CID 89154487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).