(2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate

C23H19ClF5N5O3 — CID 87577068

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
SMILESCOc1c(C)cnc(CN2C[C@H](CC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C23H19ClF5N5O3/c1-8-5-31-11(9(2)19(8)36-3)7-34-6-10(13-21(24)32-23(30)33-22(13)34)4-12(35)37-20-17(28)15(26)14(25)16(27)18(20)29/h5,10H,4,6-7H2,1-3H3,(H2,30,32,33)/t10-/m0/s1
InChIKeyBUUKMRIVTJBCOM-JTQLQIEISA-N
MW543.88 g/mol
LogP4.53
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate (PubChem CID 87577068) has the molecular formula C23H19ClF5N5O3 and a molecular weight of 543.88 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
PubChem CID87577068
Molecular FormulaC23H19ClF5N5O3
Molecular Weight543.88 g/mol
Exact Mass543.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
SMILESCOc1c(C)cnc(CN2C[C@H](CC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C23H19ClF5N5O3/c1-8-5-31-11(9(2)19(8)36-3)7-34-6-10(13-21(24)32-23(30)33-22(13)34)4-12(35)37-20-17(28)15(26)14(25)16(27)18(20)29/h5,10H,4,6-7H2,1-3H3,(H2,30,32,33)/t10-/m0/s1
InChIKeyBUUKMRIVTJBCOM-JTQLQIEISA-N
XLogP4.53
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate (CID 87577068) is (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate is COc1c(C)cnc(CN2C[C@H](CC(=O)Oc3c(F)c(F)c(F)c(F)c3F)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
The InChIKey is BUUKMRIVTJBCOM-JTQLQIEISA-N. The full InChI is InChI=1S/C23H19ClF5N5O3/c1-8-5-31-11(9(2)19(8)36-3)7-34-6-10(13-21(24)32-23(30)33-22(13)34)4-12(35)37-20-17(28)15(26)14(25)16(27)18(20)29/h5,10H,4,6-7H2,1-3H3,(H2,30,32,33)/t10-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate has a molecular weight of 543.88 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[(5R)-2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate is sourced from PubChem (CID 87577068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).