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

C25H28ClN7O3S — CID 87344926

IUPAC1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C25H28ClN7O3S/c1-37-21-22(26)30-23(31-24(21)33-10-14-36-15-11-33)17-2-4-18(5-3-17)28-25(34)29-19-6-7-20(27-16-19)32-8-12-35-13-9-32/h2-7,16H,8-15H2,1H3,(H2,28,29,34)
InChIKeyHLXVLBOCMBRVDQ-UHFFFAOYSA-N
MW542.07 g/mol
LogP4.23
Rot. Bonds6

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

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (PubChem CID 87344926) has the molecular formula C25H28ClN7O3S and a molecular weight of 542.07 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
PubChem CID87344926
Molecular FormulaC25H28ClN7O3S
Molecular Weight542.07 g/mol
Exact Mass541.17
IUPAC Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C25H28ClN7O3S/c1-37-21-22(26)30-23(31-24(21)33-10-14-36-15-11-33)17-2-4-18(5-3-17)28-25(34)29-19-6-7-20(27-16-19)32-8-12-35-13-9-32/h2-7,16H,8-15H2,1H3,(H2,28,29,34)
InChIKeyHLXVLBOCMBRVDQ-UHFFFAOYSA-N
XLogP4.23
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.07
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 88918887
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-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 87345002
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
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-(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
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-methyl-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 47162241
ethyl 5-ethoxy-2-[4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 67295483
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 57424509

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (CID 87344926) is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The InChIKey is HLXVLBOCMBRVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O3S/c1-37-21-22(26)30-23(31-24(21)33-10-14-36-15-11-33)17-2-4-18(5-3-17)28-25(34)29-19-6-7-20(27-16-19)32-8-12-35-13-9-32/h2-7,16H,8-15H2,1H3,(H2,28,29,34).
What are the key properties of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea has a molecular weight of 542.07 g/mol, XLogP of 4.23, 6 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-(6-morpholin-4-yl-3-pyridinyl)urea is sourced from PubChem (CID 87344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).