(7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine

C14H17ClF2N6 — CID 58484967

IUPAC(7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine
SMILES[H]/N=C1/[C@@H](CC)N([C@@H]2CCC(F)(F)C2)c2nc(Cl)ncc2N1/C=N/[H]
InChIInChI=1S/C14H17ClF2N6/c1-2-9-11(19)22(7-18)10-6-20-13(15)21-12(10)23(9)8-3-4-14(16,17)5-8/h6-9,18-19H,2-5H2,1H3/b18-7+,19-11-/t8-,9-/m1/s1
InChIKeyJGFAEYQPLMFVIL-OCKDZMDDSA-N
MW342.78 g/mol
LogP3.31
Rot. Bonds3

About (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine

(7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine (PubChem CID 58484967) has the molecular formula C14H17ClF2N6 and a molecular weight of 342.78 g/mol. Its IUPAC name is (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine.

Molecular Properties

Compound Name(7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine
PubChem CID58484967
Molecular FormulaC14H17ClF2N6
Molecular Weight342.78 g/mol
Exact Mass342.12
IUPAC Name(7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine
SMILES[H]/N=C1/[C@@H](CC)N([C@@H]2CCC(F)(F)C2)c2nc(Cl)ncc2N1/C=N/[H]
InChIInChI=1S/C14H17ClF2N6/c1-2-9-11(19)22(7-18)10-6-20-13(15)21-12(10)23(9)8-3-4-14(16,17)5-8/h6-9,18-19H,2-5H2,1H3/b18-7+,19-11-/t8-,9-/m1/s1
InChIKeyJGFAEYQPLMFVIL-OCKDZMDDSA-N
XLogP3.31
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
The IUPAC name of (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine (CID 58484967) is (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine.
What is the SMILES notation for (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
The canonical SMILES for (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine is [H]/N=C1/[C@@H](CC)N([C@@H]2CCC(F)(F)C2)c2nc(Cl)ncc2N1/C=N/[H].
What is the InChIKey of (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
The InChIKey is JGFAEYQPLMFVIL-OCKDZMDDSA-N. The full InChI is InChI=1S/C14H17ClF2N6/c1-2-9-11(19)22(7-18)10-6-20-13(15)21-12(10)23(9)8-3-4-14(16,17)5-8/h6-9,18-19H,2-5H2,1H3/b18-7+,19-11-/t8-,9-/m1/s1.
What are the key properties of (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine?
(7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine has a molecular weight of 342.78 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-8-[(1R)-3,3-difluorocyclopentyl]-7-ethyl-5-methanimidoyl-7H-pteridin-6-imine is sourced from PubChem (CID 58484967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).