3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide

C22H25ClN6O3S — CID 118722218

IUPAC3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CCN)c2)ncc1Cl
InChIInChI=1S/C22H25ClN6O3S/c1-14(2)33(31,32)19-9-4-3-8-18(19)28-21-17(23)13-25-22(29-21)27-16-7-5-6-15(12-16)26-20(30)10-11-24/h3-9,12-14H,10-11,24H2,1-2H3,(H,26,30)(H2,25,27,28,29)
InChIKeySXWCURZBDVOHEJ-UHFFFAOYSA-N
MW489.00 g/mol
LogP4.09
Rot. Bonds9

About 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide

3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 118722218) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID118722218
Molecular FormulaC22H25ClN6O3S
Molecular Weight489.00 g/mol
Exact Mass488.14
IUPAC Name3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CCN)c2)ncc1Cl
InChIInChI=1S/C22H25ClN6O3S/c1-14(2)33(31,32)19-9-4-3-8-18(19)28-21-17(23)13-25-22(29-21)27-16-7-5-6-15(12-16)26-20(30)10-11-24/h3-9,12-14H,10-11,24H2,1-2H3,(H,26,30)(H2,25,27,28,29)
InChIKeySXWCURZBDVOHEJ-UHFFFAOYSA-N
XLogP4.09
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The IUPAC name of 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide (CID 118722218) is 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CCN)c2)ncc1Cl.
What is the InChIKey of 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The InChIKey is SXWCURZBDVOHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-14(2)33(31,32)19-9-4-3-8-18(19)28-21-17(23)13-25-22(29-21)27-16-7-5-6-15(12-16)26-20(30)10-11-24/h3-9,12-14H,10-11,24H2,1-2H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 489.00 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 118722218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).