[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone

C22H29N5O2 — CID 118191043

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone
SMILESCOCCNc1ncc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1
InChIInChI=1S/C22H29N5O2/c1-29-13-9-23-22-24-14-19(15-25-22)21(28)26-11-7-20(8-12-26)27-10-6-17-4-2-3-5-18(17)16-27/h2-5,14-15,20H,6-13,16H2,1H3,(H,23,24,25)
InChIKeySEVDIPRRSBFFJZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.20
Rot. Bonds6

About [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone

[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone (PubChem CID 118191043) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone
PubChem CID118191043
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone
SMILESCOCCNc1ncc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1
InChIInChI=1S/C22H29N5O2/c1-29-13-9-23-22-24-14-19(15-25-22)21(28)26-11-7-20(8-12-26)27-10-6-17-4-2-3-5-18(17)16-27/h2-5,14-15,20H,6-13,16H2,1H3,(H,23,24,25)
InChIKeySEVDIPRRSBFFJZ-UHFFFAOYSA-N
XLogP2.20
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone (CID 118191043) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone is COCCNc1ncc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone?
The InChIKey is SEVDIPRRSBFFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-13-9-23-22-24-14-19(15-25-22)21(28)26-11-7-20(8-12-26)27-10-6-17-4-2-3-5-18(17)16-27/h2-5,14-15,20H,6-13,16H2,1H3,(H,23,24,25).
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 118191043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).