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

C23H27ClN6O3S — CID 118722216

IUPAC2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C(C)(C)N)c2)ncc1Cl
InChIInChI=1S/C23H27ClN6O3S/c1-14(2)34(32,33)19-11-6-5-10-18(19)29-20-17(24)13-26-22(30-20)28-16-9-7-8-15(12-16)27-21(31)23(3,4)25/h5-14H,25H2,1-4H3,(H,27,31)(H2,26,28,29,30)
InChIKeyLCCBBQQRBMWQEO-UHFFFAOYSA-N
MW503.03 g/mol
LogP4.48
Rot. Bonds8

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

2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide (PubChem CID 118722216) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
PubChem CID118722216
Molecular FormulaC23H27ClN6O3S
Molecular Weight503.03 g/mol
Exact Mass502.16
IUPAC Name2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C(C)(C)N)c2)ncc1Cl
InChIInChI=1S/C23H27ClN6O3S/c1-14(2)34(32,33)19-11-6-5-10-18(19)29-20-17(24)13-26-22(30-20)28-16-9-7-8-15(12-16)27-21(31)23(3,4)25/h5-14H,25H2,1-4H3,(H,27,31)(H2,26,28,29,30)
InChIKeyLCCBBQQRBMWQEO-UHFFFAOYSA-N
XLogP4.48
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide (CID 118722216) is 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C(C)(C)N)c2)ncc1Cl.
What is the InChIKey of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?
The InChIKey is LCCBBQQRBMWQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-14(2)34(32,33)19-11-6-5-10-18(19)29-20-17(24)13-26-22(30-20)28-16-9-7-8-15(12-16)27-21(31)23(3,4)25/h5-14H,25H2,1-4H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide?
2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide has a molecular weight of 503.03 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 118722216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).