2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone

C25H30ClN7O4S2 — CID 118713262

IUPAC2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(CC(=O)N2CCOCC2)CC3)ncc1Cl
InChIInChI=1S/C25H30ClN7O4S2/c1-16(2)39(35,36)21-6-4-3-5-19(21)28-23-17(26)13-27-24(30-23)31-25-29-18-7-8-32(14-20(18)38-25)15-22(34)33-9-11-37-12-10-33/h3-6,13,16H,7-12,14-15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyVESYFEZFOBKRBD-UHFFFAOYSA-N
MW592.15 g/mol
LogP3.47
Rot. Bonds8

About 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone

2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone (PubChem CID 118713262) has the molecular formula C25H30ClN7O4S2 and a molecular weight of 592.15 g/mol. Its IUPAC name is 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone
PubChem CID118713262
Molecular FormulaC25H30ClN7O4S2
Molecular Weight592.15 g/mol
Exact Mass591.15
IUPAC Name2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(CC(=O)N2CCOCC2)CC3)ncc1Cl
InChIInChI=1S/C25H30ClN7O4S2/c1-16(2)39(35,36)21-6-4-3-5-19(21)28-23-17(26)13-27-24(30-23)31-25-29-18-7-8-32(14-20(18)38-25)15-22(34)33-9-11-37-12-10-33/h3-6,13,16H,7-12,14-15H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyVESYFEZFOBKRBD-UHFFFAOYSA-N
XLogP3.47
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.15
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone (CID 118713262) is 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CN(CC(=O)N2CCOCC2)CC3)ncc1Cl.
What is the InChIKey of 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone?
The InChIKey is VESYFEZFOBKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O4S2/c1-16(2)39(35,36)21-6-4-3-5-19(21)28-23-17(26)13-27-24(30-23)31-25-29-18-7-8-32(14-20(18)38-25)15-22(34)33-9-11-37-12-10-33/h3-6,13,16H,7-12,14-15H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone?
2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone has a molecular weight of 592.15 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 118713262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).