1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea

C27H32ClN7O4S2 — CID 53330034

IUPAC1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H32ClN7O4S2/c1-40-23-24(28)31-25(32-26(23)34-15-17-39-18-16-34)19-3-5-20(6-4-19)29-27(36)30-21-7-9-22(10-8-21)33-11-13-35(14-12-33)41(2,37)38/h3-10H,11-18H2,1-2H3,(H2,29,30,36)
InChIKeyFWZTUBCZZQVBJU-UHFFFAOYSA-N
MW618.19 g/mol
LogP4.08
Rot. Bonds7

About 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea (PubChem CID 53330034) has the molecular formula C27H32ClN7O4S2 and a molecular weight of 618.19 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
PubChem CID53330034
Molecular FormulaC27H32ClN7O4S2
Molecular Weight618.19 g/mol
Exact Mass617.16
IUPAC Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H32ClN7O4S2/c1-40-23-24(28)31-25(32-26(23)34-15-17-39-18-16-34)19-3-5-20(6-4-19)29-27(36)30-21-7-9-22(10-8-21)33-11-13-35(14-12-33)41(2,37)38/h3-10H,11-18H2,1-2H3,(H2,29,30,36)
InChIKeyFWZTUBCZZQVBJU-UHFFFAOYSA-N
XLogP4.08
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.19
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-(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-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
CID 86673496
1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 53328221
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-(1,1a-dihydroazirino[1,2-a]quinolin-4-yl)-3-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 123433926
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89154425
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 88918732
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 88918887
4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine
CID 142765183
1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89181843

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea (CID 53330034) is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea is CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
The InChIKey is FWZTUBCZZQVBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4S2/c1-40-23-24(28)31-25(32-26(23)34-15-17-39-18-16-34)19-3-5-20(6-4-19)29-27(36)30-21-7-9-22(10-8-21)33-11-13-35(14-12-33)41(2,37)38/h3-10H,11-18H2,1-2H3,(H2,29,30,36).
What are the key properties of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea?
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea has a molecular weight of 618.19 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 53330034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).