N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide

C26H27N5O4S — CID 58137168

IUPACN-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CS(=O)(=O)Cc2cc(N3CCOCC3)nc(-c3ccc4[nH]ccc4c3)n2)cc1
InChIInChI=1S/C26H27N5O4S/c1-18(32)28-22-5-2-19(3-6-22)16-36(33,34)17-23-15-25(31-10-12-35-13-11-31)30-26(29-23)21-4-7-24-20(14-21)8-9-27-24/h2-9,14-15,27H,10-13,16-17H2,1H3,(H,28,32)
InChIKeyDRCAMPZMIXQJLG-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.53
Rot. Bonds7

About N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide

N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide (PubChem CID 58137168) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide
PubChem CID58137168
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC NameN-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CS(=O)(=O)Cc2cc(N3CCOCC3)nc(-c3ccc4[nH]ccc4c3)n2)cc1
InChIInChI=1S/C26H27N5O4S/c1-18(32)28-22-5-2-19(3-6-22)16-36(33,34)17-23-15-25(31-10-12-35-13-11-31)30-26(29-23)21-4-7-24-20(14-21)8-9-27-24/h2-9,14-15,27H,10-13,16-17H2,1H3,(H,28,32)
InChIKeyDRCAMPZMIXQJLG-UHFFFAOYSA-N
XLogP3.53
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonyl]pentanamide
CID 91283835
4-[2-(1H-indol-5-yl)-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]morpholine
CID 58137143
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-[2-[[6-morpholin-4-yl-2-[4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70307323
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-4-hydroxypiperidine-1-carboxamide
CID 59379905
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-pyrimidin-2-ylacetamide
CID 25168728
1-(2-hydroxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 68707716
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-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 70865129

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide (CID 58137168) is N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide is CC(=O)Nc1ccc(CS(=O)(=O)Cc2cc(N3CCOCC3)nc(-c3ccc4[nH]ccc4c3)n2)cc1.
What is the InChIKey of N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide?
The InChIKey is DRCAMPZMIXQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-18(32)28-22-5-2-19(3-6-22)16-36(33,34)17-23-15-25(31-10-12-35-13-11-31)30-26(29-23)21-4-7-24-20(14-21)8-9-27-24/h2-9,14-15,27H,10-13,16-17H2,1H3,(H,28,32).
What are the key properties of N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide?
N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide has a molecular weight of 505.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1H-indol-5-yl)-6-morpholin-4-ylpyrimidin-4-yl]methylsulfonylmethyl]phenyl]acetamide is sourced from PubChem (CID 58137168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).