1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea

C22H22ClFN6O2 — CID 70674635

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(Nc2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22ClFN6O2/c1-14-25-20(13-21(26-14)30-7-9-32-10-8-30)27-15-3-2-4-16(11-15)28-22(31)29-17-5-6-19(24)18(23)12-17/h2-6,11-13H,7-10H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyAQMQQBLCOUAJDA-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.80
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 70674635) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID70674635
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
SMILESCc1nc(Nc2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22ClFN6O2/c1-14-25-20(13-21(26-14)30-7-9-32-10-8-30)27-15-3-2-4-16(11-15)28-22(31)29-17-5-6-19(24)18(23)12-17/h2-6,11-13H,7-10H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyAQMQQBLCOUAJDA-UHFFFAOYSA-N
XLogP4.80
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea (CID 70674635) is 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea is Cc1nc(Nc2cccc(NC(=O)Nc3ccc(F)c(Cl)c3)c2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is AQMQQBLCOUAJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-14-25-20(13-21(26-14)30-7-9-32-10-8-30)27-15-3-2-4-16(11-15)28-22(31)29-17-5-6-19(24)18(23)12-17/h2-6,11-13H,7-10H2,1H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 456.91 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 70674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).