4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

C34H34F2N8O2S2 — CID 89035204

IUPAC4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESC=S(=O)(Nc1cccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3cnc(N4CCOCC4)cc3C)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C34H34F2N8O2S2/c1-22-19-29(43-15-17-46-18-16-43)38-21-28(22)40-33-37-12-11-27(39-33)31-30(41-34(47-31)44-13-3-4-14-44)23-7-5-8-24(20-23)42-48(2,45)32-25(35)9-6-10-26(32)36/h5-12,19-21H,2-4,13-18H2,1H3,(H,42,45)(H,37,39,40)
InChIKeyCTNPWNFJPJXOET-UHFFFAOYSA-N
MW688.83 g/mol
LogP6.53
Rot. Bonds9

About 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine

4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (PubChem CID 89035204) has the molecular formula C34H34F2N8O2S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
PubChem CID89035204
Molecular FormulaC34H34F2N8O2S2
Molecular Weight688.83 g/mol
Exact Mass688.22
IUPAC Name4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine
SMILESC=S(=O)(Nc1cccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3cnc(N4CCOCC4)cc3C)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C34H34F2N8O2S2/c1-22-19-29(43-15-17-46-18-16-43)38-21-28(22)40-33-37-12-11-27(39-33)31-30(41-34(47-31)44-13-3-4-14-44)23-7-5-8-24(20-23)42-48(2,45)32-25(35)9-6-10-26(32)36/h5-12,19-21H,2-4,13-18H2,1H3,(H,42,45)(H,37,39,40)
InChIKeyCTNPWNFJPJXOET-UHFFFAOYSA-N
XLogP6.53
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine (CID 89035204) is 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is C=S(=O)(Nc1cccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3cnc(N4CCOCC4)cc3C)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
The InChIKey is CTNPWNFJPJXOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N8O2S2/c1-22-19-29(43-15-17-46-18-16-43)38-21-28(22)40-33-37-12-11-27(39-33)31-30(41-34(47-31)44-13-3-4-14-44)23-7-5-8-24(20-23)42-48(2,45)32-25(35)9-6-10-26(32)36/h5-12,19-21H,2-4,13-18H2,1H3,(H,42,45)(H,37,39,40).
What are the key properties of 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine?
4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine has a molecular weight of 688.83 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[(2,6-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-(4-methyl-6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 89035204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).