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

C21H22ClN7O2S — CID 88918887

IUPAC1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCSc1c(N)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)nc1Cl
InChIInChI=1S/C21H22ClN7O2S/c1-32-17-18(22)27-20(28-19(17)23)13-2-4-14(5-3-13)25-21(30)26-15-6-7-16(24-12-15)29-8-10-31-11-9-29/h2-7,12H,8-11H2,1H3,(H2,23,27,28)(H2,25,26,30)
InChIKeyJZIQXVGKUWQDJI-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.98
Rot. Bonds5

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

1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (PubChem CID 88918887) has the molecular formula C21H22ClN7O2S and a molecular weight of 471.97 g/mol. Its IUPAC name is 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
PubChem CID88918887
Molecular FormulaC21H22ClN7O2S
Molecular Weight471.97 g/mol
Exact Mass471.12
IUPAC Name1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
SMILESCSc1c(N)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)nc1Cl
InChIInChI=1S/C21H22ClN7O2S/c1-32-17-18(22)27-20(28-19(17)23)13-2-4-14(5-3-13)25-21(30)26-15-6-7-16(24-12-15)29-8-10-31-11-9-29/h2-7,12H,8-11H2,1H3,(H2,23,27,28)(H2,25,26,30)
InChIKeyJZIQXVGKUWQDJI-UHFFFAOYSA-N
XLogP3.98
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea with MolForge

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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-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 88918732
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(1,2-oxazol-3-yl)urea
CID 88918742
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-methyl-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 47162241
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
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
N-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
CID 86673496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The IUPAC name of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea (CID 88918887) is 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is CSc1c(N)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)nc3)cc2)nc1Cl.
What is the InChIKey of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
The InChIKey is JZIQXVGKUWQDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2S/c1-32-17-18(22)27-20(28-19(17)23)13-2-4-14(5-3-13)25-21(30)26-15-6-7-16(24-12-15)29-8-10-31-11-9-29/h2-7,12H,8-11H2,1H3,(H2,23,27,28)(H2,25,26,30).
What are the key properties of 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea?
1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea has a molecular weight of 471.97 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-chloro-5-methylsulfanylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea is sourced from PubChem (CID 88918887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).