[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone

C24H32FN5O2 — CID 118191002

IUPAC[4-(6-fluoro-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(N3CCc4cc(F)ccc4C3)CC2)cn1
InChIInChI=1S/C24H32FN5O2/c1-3-21(16-32-2)28-24-26-13-19(14-27-24)23(31)29-10-7-22(8-11-29)30-9-6-17-12-20(25)5-4-18(17)15-30/h4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,26,27,28)
InChIKeySIKFPXRCABSDLD-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.12
Rot. Bonds7

About [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone

[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone (PubChem CID 118191002) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone
PubChem CID118191002
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name[4-(6-fluoro-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(N3CCc4cc(F)ccc4C3)CC2)cn1
InChIInChI=1S/C24H32FN5O2/c1-3-21(16-32-2)28-24-26-13-19(14-27-24)23(31)29-10-7-22(8-11-29)30-9-6-17-12-20(25)5-4-18(17)15-30/h4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,26,27,28)
InChIKeySIKFPXRCABSDLD-UHFFFAOYSA-N
XLogP3.12
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone (CID 118191002) is [4-(6-fluoro-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-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(6-fluoro-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(N3CCc4cc(F)ccc4C3)CC2)cn1.
What is the InChIKey of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
The InChIKey is SIKFPXRCABSDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-3-21(16-32-2)28-24-26-13-19(14-27-24)23(31)29-10-7-22(8-11-29)30-9-6-17-12-20(25)5-4-18(17)15-30/h4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,26,27,28).
What are the key properties of [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone?
[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone has a molecular weight of 441.55 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[2-(1-methoxybutan-2-ylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 118191002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).