7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C27H33FN4O2 — CID 59160473

IUPAC7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC12CC3CC(C1)CC(CNc1ncnc4c1CCN(Cc1ccc5c(c1)OCCO5)C4)(C3)C2
InChIInChI=1S/C27H33FN4O2/c28-27-11-19-7-20(12-27)10-26(9-19,15-27)16-29-25-21-3-4-32(14-22(21)30-17-31-25)13-18-1-2-23-24(8-18)34-6-5-33-23/h1-2,8,17,19-20H,3-7,9-16H2,(H,29,30,31)
InChIKeyXKXDKCRNSXQFTB-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.53
Rot. Bonds5

About 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 59160473) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID59160473
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC12CC3CC(C1)CC(CNc1ncnc4c1CCN(Cc1ccc5c(c1)OCCO5)C4)(C3)C2
InChIInChI=1S/C27H33FN4O2/c28-27-11-19-7-20(12-27)10-26(9-19,15-27)16-29-25-21-3-4-32(14-22(21)30-17-31-25)13-18-1-2-23-24(8-18)34-6-5-33-23/h1-2,8,17,19-20H,3-7,9-16H2,(H,29,30,31)
InChIKeyXKXDKCRNSXQFTB-UHFFFAOYSA-N
XLogP4.53
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 59160473) is 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC12CC3CC(C1)CC(CNc1ncnc4c1CCN(Cc1ccc5c(c1)OCCO5)C4)(C3)C2.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is XKXDKCRNSXQFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c28-27-11-19-7-20(12-27)10-26(9-19,15-27)16-29-25-21-3-4-32(14-22(21)30-17-31-25)13-18-1-2-23-24(8-18)34-6-5-33-23/h1-2,8,17,19-20H,3-7,9-16H2,(H,29,30,31).
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 464.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59160473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).