2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide

C21H28N6O5S — CID 68861776

IUPAC2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(C)C(N)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C21H28N6O5S/c1-13-11-32-9-8-27(13)18-10-17(12-33(30,31)14(2)19(22)28)24-20(26-18)15-4-6-16(7-5-15)25-21(29)23-3/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H2,22,28)(H2,23,25,29)/t13-,14?/m0/s1
InChIKeyKWXHHVVAXZPDHB-LSLKUGRBSA-N
MW476.56 g/mol
LogP0.91
Rot. Bonds7

About 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide

2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide (PubChem CID 68861776) has the molecular formula C21H28N6O5S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide.

Molecular Properties

Compound Name2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
PubChem CID68861776
Molecular FormulaC21H28N6O5S
Molecular Weight476.56 g/mol
Exact Mass476.18
IUPAC Name2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
SMILESCNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(C)C(N)=O)cc(N3CCOC[C@@H]3C)n2)cc1
InChIInChI=1S/C21H28N6O5S/c1-13-11-32-9-8-27(13)18-10-17(12-33(30,31)14(2)19(22)28)24-20(26-18)15-4-6-16(7-5-15)25-21(29)23-3/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H2,22,28)(H2,23,25,29)/t13-,14?/m0/s1
InChIKeyKWXHHVVAXZPDHB-LSLKUGRBSA-N
XLogP0.91
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(propan-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427793
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
CID 68712481
N-[4-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfanyl]phenyl]acetamide
CID 59380092
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 24804328
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427743
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174
1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 57462636
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide?
The IUPAC name of 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide (CID 68861776) is 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide.
What is the SMILES notation for 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide?
The canonical SMILES for 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide is CNC(=O)Nc1ccc(-c2nc(CS(=O)(=O)C(C)C(N)=O)cc(N3CCOC[C@@H]3C)n2)cc1.
What is the InChIKey of 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide?
The InChIKey is KWXHHVVAXZPDHB-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H28N6O5S/c1-13-11-32-9-8-27(13)18-10-17(12-33(30,31)14(2)19(22)28)24-20(26-18)15-4-6-16(7-5-15)25-21(29)23-3/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H2,22,28)(H2,23,25,29)/t13-,14?/m0/s1.
What are the key properties of 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide?
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide has a molecular weight of 476.56 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide is sourced from PubChem (CID 68861776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).