1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone

C26H39N5O — CID 59160067

IUPAC1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C26H39N5O/c32-25(16-30-6-3-1-2-4-7-30)31-8-5-22-24(15-31)28-17-29-26(22)27-14-23-20-10-18-9-19(12-20)13-21(23)11-18/h17-21,23H,1-16H2,(H,27,28,29)
InChIKeyDJZKQLOOEQCUJR-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.72
Rot. Bonds5

About 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone

1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone (PubChem CID 59160067) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone
PubChem CID59160067
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone
SMILESO=C(CN1CCCCCC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C26H39N5O/c32-25(16-30-6-3-1-2-4-7-30)31-8-5-22-24(15-31)28-17-29-26(22)27-14-23-20-10-18-9-19(12-20)13-21(23)11-18/h17-21,23H,1-16H2,(H,27,28,29)
InChIKeyDJZKQLOOEQCUJR-UHFFFAOYSA-N
XLogP3.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone?
The IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone (CID 59160067) is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone?
The canonical SMILES for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone is O=C(CN1CCCCCC1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone?
The InChIKey is DJZKQLOOEQCUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c32-25(16-30-6-3-1-2-4-7-30)31-8-5-22-24(15-31)28-17-29-26(22)27-14-23-20-10-18-9-19(12-20)13-21(23)11-18/h17-21,23H,1-16H2,(H,27,28,29).
What are the key properties of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone?
1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone has a molecular weight of 437.63 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(azepan-1-yl)ethanone is sourced from PubChem (CID 59160067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).