3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone

C21H26N4O3 — CID 126789176

IUPAC3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCCOc1cc(NC2CCN(C(=O)C3OCCc4ccccc43)CC2)ncn1
InChIInChI=1S/C21H26N4O3/c1-2-27-19-13-18(22-14-23-19)24-16-7-10-25(11-8-16)21(26)20-17-6-4-3-5-15(17)9-12-28-20/h3-6,13-14,16,20H,2,7-12H2,1H3,(H,22,23,24)
InChIKeyWGISMWJMFJFGPQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.59
Rot. Bonds5

About 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone

3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 126789176) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
PubChem CID126789176
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCCOc1cc(NC2CCN(C(=O)C3OCCc4ccccc43)CC2)ncn1
InChIInChI=1S/C21H26N4O3/c1-2-27-19-13-18(22-14-23-19)24-16-7-10-25(11-8-16)21(26)20-17-6-4-3-5-15(17)9-12-28-20/h3-6,13-14,16,20H,2,7-12H2,1H3,(H,22,23,24)
InChIKeyWGISMWJMFJFGPQ-UHFFFAOYSA-N
XLogP2.59
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887984
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 119995078
[(1R)-3,4-dihydro-1H-isochromen-1-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 124759622
3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126889247
1-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one
CID 136531960
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
6-ethoxy-N-(1-propylpiperidin-4-yl)pyrimidin-4-amine
CID 66330964
3,4-dihydro-1H-isochromen-1-yl-[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)piperidin-1-yl]methanone
CID 128883561
3,4-dihydro-1H-isochromen-1-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304567
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
6-ethoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 133490993
N-[1-(cyclopentylmethyl)piperidin-4-yl]-6-ethoxypyrimidin-4-amine
CID 133490645

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 126789176) is 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone is CCOc1cc(NC2CCN(C(=O)C3OCCc4ccccc43)CC2)ncn1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is WGISMWJMFJFGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-27-19-13-18(22-14-23-19)24-16-7-10-25(11-8-16)21(26)20-17-6-4-3-5-15(17)9-12-28-20/h3-6,13-14,16,20H,2,7-12H2,1H3,(H,22,23,24).
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone?
3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-[4-[(6-ethoxypyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 126789176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).