2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide

C23H30N6O5S — CID 68712481

IUPAC2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C23H30N6O5S/c1-15-12-34-10-9-29(15)20-11-19(13-35(32,33)14-21(30)24-2)25-22(28-20)16-3-5-17(6-4-16)26-23(31)27-18-7-8-18/h3-6,11,15,18H,7-10,12-14H2,1-2H3,(H,24,30)(H2,26,27,31)/t15-/m0/s1
InChIKeyHGQZXFJDZYEKAM-HNNXBMFYSA-N
MW502.60 g/mol
LogP1.31
Rot. Bonds8

About 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide

2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide (PubChem CID 68712481) has the molecular formula C23H30N6O5S and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
PubChem CID68712481
Molecular FormulaC23H30N6O5S
Molecular Weight502.60 g/mol
Exact Mass502.20
IUPAC Name2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
InChIInChI=1S/C23H30N6O5S/c1-15-12-34-10-9-29(15)20-11-19(13-35(32,33)14-21(30)24-2)25-22(28-20)16-3-5-17(6-4-16)26-23(31)27-18-7-8-18/h3-6,11,15,18H,7-10,12-14H2,1-2H3,(H,24,30)(H2,26,27,31)/t15-/m0/s1
InChIKeyHGQZXFJDZYEKAM-HNNXBMFYSA-N
XLogP1.31
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-(1-adamantylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 57462636
[4-(cyclopropylcarbamoylamino)phenyl]boronic acid;1-cyclopropyl-3-[4-[4-(cyclopropylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 68712649
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
1-cyclobutyl-3-[4-[4-[(3,5-difluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57462715
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
2-[[2-[4-(methylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanamide
CID 68861776
1-cyclopropyl-3-[4-[4-(2-hydroxypropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 59380023
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1,3-thiazol-2-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57462620
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-yl]phenyl]urea
CID 67382447
1-[4-[4-(tert-butylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59379978
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide?
The IUPAC name of 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide (CID 68712481) is 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide?
The canonical SMILES for 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide is CNC(=O)CS(=O)(=O)Cc1cc(N2CCOC[C@@H]2C)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1.
What is the InChIKey of 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide?
The InChIKey is HGQZXFJDZYEKAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N6O5S/c1-15-12-34-10-9-29(15)20-11-19(13-35(32,33)14-21(30)24-2)25-22(28-20)16-3-5-17(6-4-16)26-23(31)27-18-7-8-18/h3-6,11,15,18H,7-10,12-14H2,1-2H3,(H,24,30)(H2,26,27,31)/t15-/m0/s1.
What are the key properties of 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide?
2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide has a molecular weight of 502.60 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]-N-methylacetamide is sourced from PubChem (CID 68712481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).