N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide

C23H28N4O5S — CID 59535912

IUPACN-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
SMILESCS(O)(O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)CCc3ccco3)cc2)n1
InChIInChI=1S/C23H28N4O5S/c1-33(29,30)16-19-15-21(27-10-13-31-14-11-27)26-23(25-19)17-4-6-18(7-5-17)24-22(28)9-8-20-3-2-12-32-20/h2-7,12,15,29-30H,8-11,13-14,16H2,1H3,(H,24,28)
InChIKeyPMOLONLGGZFHFR-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.02
Rot. Bonds8

About N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide

N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide (PubChem CID 59535912) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
PubChem CID59535912
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC NameN-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
SMILESCS(O)(O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)CCc3ccco3)cc2)n1
InChIInChI=1S/C23H28N4O5S/c1-33(29,30)16-19-15-21(27-10-13-31-14-11-27)26-23(25-19)17-4-6-18(7-5-17)24-22(28)9-8-20-3-2-12-32-20/h2-7,12,15,29-30H,8-11,13-14,16H2,1H3,(H,24,28)
InChIKeyPMOLONLGGZFHFR-UHFFFAOYSA-N
XLogP4.02
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-2-(dimethylamino)acetamide
CID 59535895
2-methylsulfonyl-N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 25168049
N-[4-[4-amino-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide
CID 70274887
1-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 59379875
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-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 59380093
1-(2-methoxyethyl)-1-methyl-3-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 70865129
2-cyano-N-[4-[4-(methylsulfanylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]acetamide
CID 143742096
N-[4-[4-(methylsulfonylmethyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]butane-1-sulfonamide
CID 24803955
N-[2-[[6-morpholin-4-yl-2-[4-(phenylcarbamoylamino)phenyl]pyrimidin-4-yl]methylsulfonyl]ethyl]acetamide
CID 70302898

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide?
The IUPAC name of N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide (CID 59535912) is N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide?
The canonical SMILES for N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide is CS(O)(O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)CCc3ccco3)cc2)n1.
What is the InChIKey of N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide?
The InChIKey is PMOLONLGGZFHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-33(29,30)16-19-15-21(27-10-13-31-14-11-27)26-23(25-19)17-4-6-18(7-5-17)24-22(28)9-8-20-3-2-12-32-20/h2-7,12,15,29-30H,8-11,13-14,16H2,1H3,(H,24,28).
What are the key properties of N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide?
N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide has a molecular weight of 472.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 59535912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).