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

C22H25ClN6O3S — CID 118722213

IUPAC(2S)-2-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)[C@H](C)N)c2)ncc1Cl
InChIInChI=1S/C22H25ClN6O3S/c1-13(2)33(31,32)19-10-5-4-9-18(19)28-20-17(23)12-25-22(29-20)27-16-8-6-7-15(11-16)26-21(30)14(3)24/h4-14H,24H2,1-3H3,(H,26,30)(H2,25,27,28,29)/t14-/m0/s1
InChIKeyAHNSCZJRLJXRAM-AWEZNQCLSA-N
MW489.00 g/mol
LogP4.09
Rot. Bonds8

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

(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 118722213) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID118722213
Molecular FormulaC22H25ClN6O3S
Molecular Weight489.00 g/mol
Exact Mass488.14
IUPAC Name(2S)-2-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)[C@H](C)N)c2)ncc1Cl
InChIInChI=1S/C22H25ClN6O3S/c1-13(2)33(31,32)19-10-5-4-9-18(19)28-20-17(23)12-25-22(29-20)27-16-8-6-7-15(11-16)26-21(30)14(3)24/h4-14H,24H2,1-3H3,(H,26,30)(H2,25,27,28,29)/t14-/m0/s1
InChIKeyAHNSCZJRLJXRAM-AWEZNQCLSA-N
XLogP4.09
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
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 (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide (CID 118722213) is (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for (2S)-2-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)[C@H](C)N)c2)ncc1Cl.
What is the InChIKey of (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The InChIKey is AHNSCZJRLJXRAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-13(2)33(31,32)19-10-5-4-9-18(19)28-20-17(23)12-25-22(29-20)27-16-8-6-7-15(11-16)26-21(30)14(3)24/h4-14H,24H2,1-3H3,(H,26,30)(H2,25,27,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
(2S)-2-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, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 118722213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).