6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine

C19H20FN5O3 — CID 66611486

IUPAC6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine
SMILESCc1nc(-c2cc(C3OCCO3)cnc2F)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C19H20FN5O3/c1-11-23-15(13-8-12(9-21-17(13)20)19-27-6-7-28-19)16-18(24-11)25(10-22-16)14-4-2-3-5-26-14/h8-10,14,19H,2-7H2,1H3
InChIKeyBBBWTFPCPFJWNM-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.08
Rot. Bonds3

About 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine

6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine (PubChem CID 66611486) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine.

Molecular Properties

Compound Name6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine
PubChem CID66611486
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine
SMILESCc1nc(-c2cc(C3OCCO3)cnc2F)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C19H20FN5O3/c1-11-23-15(13-8-12(9-21-17(13)20)19-27-6-7-28-19)16-18(24-11)25(10-22-16)14-4-2-3-5-26-14/h8-10,14,19H,2-7H2,1H3
InChIKeyBBBWTFPCPFJWNM-UHFFFAOYSA-N
XLogP3.08
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine?
The IUPAC name of 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine (CID 66611486) is 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine.
What is the SMILES notation for 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine?
The canonical SMILES for 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine is Cc1nc(-c2cc(C3OCCO3)cnc2F)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine?
The InChIKey is BBBWTFPCPFJWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-11-23-15(13-8-12(9-21-17(13)20)19-27-6-7-28-19)16-18(24-11)25(10-22-16)14-4-2-3-5-26-14/h8-10,14,19H,2-7H2,1H3.
What are the key properties of 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine?
6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine has a molecular weight of 385.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,3-dioxolan-2-yl)-2-fluoro-3-pyridinyl]-2-methyl-9-(oxan-2-yl)purine is sourced from PubChem (CID 66611486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).