N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide

C27H31ClN6O4S — CID 118722231

IUPACN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CCC(C3)O4)c2)ncc1Cl
InChIInChI=1S/C27H31ClN6O4S/c1-17(2)39(36,37)24-9-4-3-8-23(24)32-26-22(28)13-29-27(33-26)31-19-7-5-6-18(12-19)30-25(35)16-34-14-20-10-11-21(15-34)38-20/h3-9,12-13,17,20-21H,10-11,14-16H2,1-2H3,(H,30,35)(H2,29,31,32,33)
InChIKeyQNSVPWJRRFJFHY-UHFFFAOYSA-N
MW571.10 g/mol
LogP4.60
Rot. Bonds9

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide (PubChem CID 118722231) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide
PubChem CID118722231
Molecular FormulaC27H31ClN6O4S
Molecular Weight571.10 g/mol
Exact Mass570.18
IUPAC NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CCC(C3)O4)c2)ncc1Cl
InChIInChI=1S/C27H31ClN6O4S/c1-17(2)39(36,37)24-9-4-3-8-23(24)32-26-22(28)13-29-27(33-26)31-19-7-5-6-18(12-19)30-25(35)16-34-14-20-10-11-21(15-34)38-20/h3-9,12-13,17,20-21H,10-11,14-16H2,1-2H3,(H,30,35)(H2,29,31,32,33)
InChIKeyQNSVPWJRRFJFHY-UHFFFAOYSA-N
XLogP4.60
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide with MolForge

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Related Compounds

(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
CID 118722213
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 118722226
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide
CID 118722228
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide
CID 118722232
Somcl-12-81
CID 77461036
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
[2-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 118713273
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
CID 118722216
3-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
CID 118722218
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 118722224

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide (CID 118722231) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CCC(C3)O4)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
The InChIKey is QNSVPWJRRFJFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O4S/c1-17(2)39(36,37)24-9-4-3-8-23(24)32-26-22(28)13-29-27(33-26)31-19-7-5-6-18(12-19)30-25(35)16-34-14-20-10-11-21(15-34)38-20/h3-9,12-13,17,20-21H,10-11,14-16H2,1-2H3,(H,30,35)(H2,29,31,32,33).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide has a molecular weight of 571.10 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetamide is sourced from PubChem (CID 118722231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).