2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile

C23H27FN6O2 — CID 56658248

IUPAC2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
SMILESCC[C@@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
InChIKeyPNCYZOJJIHDBQW-HSZRJFAPSA-N
MW438.51 g/mol
LogP1.81
Rot. Bonds4

About 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile

2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile (PubChem CID 56658248) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
PubChem CID56658248
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
SMILESCC[C@@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
InChIKeyPNCYZOJJIHDBQW-HSZRJFAPSA-N
XLogP1.81
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile (CID 56658248) is 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile is CC[C@@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is PNCYZOJJIHDBQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile?
2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 438.51 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 56658248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).