N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide

C23H27N7O6S — CID 70307323

IUPACN-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)n1
InChIInChI=1S/C23H27N7O6S/c1-16(31)24-7-13-37(33,34)15-19-14-21(30-8-11-35-12-9-30)28-22(25-19)17-2-4-18(5-3-17)26-23(32)27-20-6-10-36-29-20/h2-6,10,14H,7-9,11-13,15H2,1H3,(H,24,31)(H2,26,27,29,32)
InChIKeyYNNVRSLXCMPKJO-UHFFFAOYSA-N
MW529.58 g/mol
LogP1.66
Rot. Bonds9

About N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide

N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide (PubChem CID 70307323) has the molecular formula C23H27N7O6S and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
PubChem CID70307323
Molecular FormulaC23H27N7O6S
Molecular Weight529.58 g/mol
Exact Mass529.17
IUPAC NameN-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)n1
InChIInChI=1S/C23H27N7O6S/c1-16(31)24-7-13-37(33,34)15-19-14-21(30-8-11-35-12-9-30)28-22(25-19)17-2-4-18(5-3-17)26-23(32)27-20-6-10-36-29-20/h2-6,10,14H,7-9,11-13,15H2,1H3,(H,24,31)(H2,26,27,29,32)
InChIKeyYNNVRSLXCMPKJO-UHFFFAOYSA-N
XLogP1.66
TPSA168.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 59379936
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide
CID 58137168
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
1-cyclobutyl-3-[4-[4-morpholin-4-yl-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 143633200
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 59380093
[2-[4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-ethylsulfanium
CID 143633229
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
[2-[4-(ethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]methyl-propan-2-ylsulfanium
CID 143633058
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
The IUPAC name of N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide (CID 70307323) is N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide is CC(=O)NCCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)n1.
What is the InChIKey of N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
The InChIKey is YNNVRSLXCMPKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O6S/c1-16(31)24-7-13-37(33,34)15-19-14-21(30-8-11-35-12-9-30)28-22(25-19)17-2-4-18(5-3-17)26-23(32)27-20-6-10-36-29-20/h2-6,10,14H,7-9,11-13,15H2,1H3,(H,24,31)(H2,26,27,29,32).
What are the key properties of N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide?
N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide has a molecular weight of 529.58 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide is sourced from PubChem (CID 70307323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).