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

C24H33N5O2 — CID 118191195

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCCC(COC)Nc1ncc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1
InChIInChI=1S/C24H33N5O2/c1-3-21(17-31-2)27-24-25-14-20(15-26-24)23(30)28-12-9-22(10-13-28)29-11-8-18-6-4-5-7-19(18)16-29/h4-7,14-15,21-22H,3,8-13,16-17H2,1-2H3,(H,25,26,27)
InChIKeyGQFYQZJGTFHHLG-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.98
Rot. Bonds7

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

[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone (PubChem CID 118191195) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone
PubChem CID118191195
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCCC(COC)Nc1ncc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1
InChIInChI=1S/C24H33N5O2/c1-3-21(17-31-2)27-24-25-14-20(15-26-24)23(30)28-12-9-22(10-13-28)29-11-8-18-6-4-5-7-19(18)16-29/h4-7,14-15,21-22H,3,8-13,16-17H2,1-2H3,(H,25,26,27)
InChIKeyGQFYQZJGTFHHLG-UHFFFAOYSA-N
XLogP2.98
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone (CID 118191195) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone is CCC(COC)Nc1ncc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)cn1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
The InChIKey is GQFYQZJGTFHHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-3-21(17-31-2)27-24-25-14-20(15-26-24)23(30)28-12-9-22(10-13-28)29-11-8-18-6-4-5-7-19(18)16-29/h4-7,14-15,21-22H,3,8-13,16-17H2,1-2H3,(H,25,26,27).
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone has a molecular weight of 423.56 g/mol, XLogP of 2.98, 7 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-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 118191195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).