[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide

C20H22ClF5N6O — CID 11202695

IUPAC[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide
SMILESC[C@H](Nc1nc(N(C)C#N)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F
InChIInChI=1S/C20H22ClF5N6O/c1-11(20(24,25)26)28-18-16(17(21)29-19(30-18)32(4)10-27)15-13(22)8-12(9-14(15)23)33-7-5-6-31(2)3/h8-9,11H,5-7H2,1-4H3,(H,28,29,30)/t11-/m0/s1
InChIKeyCKWQLHOKWJDKEX-NSHDSACASA-N
MW492.88 g/mol
LogP4.69
Rot. Bonds9

About [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide

[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide (PubChem CID 11202695) has the molecular formula C20H22ClF5N6O and a molecular weight of 492.88 g/mol. Its IUPAC name is [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide
PubChem CID11202695
Molecular FormulaC20H22ClF5N6O
Molecular Weight492.88 g/mol
Exact Mass492.15
IUPAC Name[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide
SMILESC[C@H](Nc1nc(N(C)C#N)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F
InChIInChI=1S/C20H22ClF5N6O/c1-11(20(24,25)26)28-18-16(17(21)29-19(30-18)32(4)10-27)15-13(22)8-12(9-14(15)23)33-7-5-6-31(2)3/h8-9,11H,5-7H2,1-4H3,(H,28,29,30)/t11-/m0/s1
InChIKeyCKWQLHOKWJDKEX-NSHDSACASA-N
XLogP4.69
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide?
The IUPAC name of [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide (CID 11202695) is [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide?
The canonical SMILES for [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide is C[C@H](Nc1nc(N(C)C#N)nc(Cl)c1-c1c(F)cc(OCCCN(C)C)cc1F)C(F)(F)F.
What is the InChIKey of [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide?
The InChIKey is CKWQLHOKWJDKEX-NSHDSACASA-N. The full InChI is InChI=1S/C20H22ClF5N6O/c1-11(20(24,25)26)28-18-16(17(21)29-19(30-18)32(4)10-27)15-13(22)8-12(9-14(15)23)33-7-5-6-31(2)3/h8-9,11H,5-7H2,1-4H3,(H,28,29,30)/t11-/m0/s1.
What are the key properties of [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide?
[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide has a molecular weight of 492.88 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide is sourced from PubChem (CID 11202695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).