2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide

C33H34F2N8O3S2 — CID 70853971

IUPAC2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(N3CCCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1)C1=C(F)C=CCC1F
InChIInChI=1S/C33H34F2N8O3S2/c34-25-8-5-9-26(35)31(25)48(44,45)41-23-7-4-6-22(20-23)29-30(47-33(40-29)43-14-2-1-3-15-43)27-12-13-36-32(39-27)38-24-10-11-28(37-21-24)42-16-18-46-19-17-42/h4-8,10-13,20-21,26,41H,1-3,9,14-19H2,(H,36,38,39)
InChIKeyFIILRRFKGJGFAM-UHFFFAOYSA-N
MW692.82 g/mol
LogP6.45
Rot. Bonds9

About 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide

2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide (PubChem CID 70853971) has the molecular formula C33H34F2N8O3S2 and a molecular weight of 692.82 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide
PubChem CID70853971
Molecular FormulaC33H34F2N8O3S2
Molecular Weight692.82 g/mol
Exact Mass692.22
IUPAC Name2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nc(N3CCCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1)C1=C(F)C=CCC1F
InChIInChI=1S/C33H34F2N8O3S2/c34-25-8-5-9-26(35)31(25)48(44,45)41-23-7-4-6-22(20-23)29-30(47-33(40-29)43-14-2-1-3-15-43)27-12-13-36-32(39-27)38-24-10-11-28(37-21-24)42-16-18-46-19-17-42/h4-8,10-13,20-21,26,41H,1-3,9,14-19H2,(H,36,38,39)
InChIKeyFIILRRFKGJGFAM-UHFFFAOYSA-N
XLogP6.45
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide (CID 70853971) is 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide is O=S(=O)(Nc1cccc(-c2nc(N3CCCCC3)sc2-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)c1)C1=C(F)C=CCC1F.
What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is FIILRRFKGJGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N8O3S2/c34-25-8-5-9-26(35)31(25)48(44,45)41-23-7-4-6-22(20-23)29-30(47-33(40-29)43-14-2-1-3-15-43)27-12-13-36-32(39-27)38-24-10-11-28(37-21-24)42-16-18-46-19-17-42/h4-8,10-13,20-21,26,41H,1-3,9,14-19H2,(H,36,38,39).
What are the key properties of 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide?
2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 692.82 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]cyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 70853971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).