1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C25H34N6O — CID 170207313

IUPAC1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ccnc(N3CCCC(N4CCc5ccccc5C4)C3)n2)CC1
InChIInChI=1S/C25H34N6O/c1-19(32)29-15-10-22(11-16-29)27-24-8-12-26-25(28-24)31-13-4-7-23(18-31)30-14-9-20-5-2-3-6-21(20)17-30/h2-3,5-6,8,12,22-23H,4,7,9-11,13-18H2,1H3,(H,26,27,28)
InChIKeyLHCPKTAYNGHZJW-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 170207313) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID170207313
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ccnc(N3CCCC(N4CCc5ccccc5C4)C3)n2)CC1
InChIInChI=1S/C25H34N6O/c1-19(32)29-15-10-22(11-16-29)27-24-8-12-26-25(28-24)31-13-4-7-23(18-31)30-14-9-20-5-2-3-6-21(20)17-30/h2-3,5-6,8,12,22-23H,4,7,9-11,13-18H2,1H3,(H,26,27,28)
InChIKeyLHCPKTAYNGHZJW-UHFFFAOYSA-N
XLogP2.93
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 155120412
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 177373404
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
1-[4-[[4-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-3-fluoro-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 156517683
1-[4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 163629381
methyl 4-[(1-acetylpiperidin-4-yl)amino]-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidine-2-carboxylate
CID 166070947
1-[4-[[2-(1,1-difluoroethyl)-6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 177373413
N-cycloheptyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884053
N-cycloheptyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112884682
1-[4-[[5-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]ethanone
CID 162745095
1-[4-[[4-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpiperidine-1-carbonyl]-5-methoxy-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 156793139

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 170207313) is 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ccnc(N3CCCC(N4CCc5ccccc5C4)C3)n2)CC1.
What is the InChIKey of 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is LHCPKTAYNGHZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-19(32)29-15-10-22(11-16-29)27-24-8-12-26-25(28-24)31-13-4-7-23(18-31)30-14-9-20-5-2-3-6-21(20)17-30/h2-3,5-6,8,12,22-23H,4,7,9-11,13-18H2,1H3,(H,26,27,28).
What are the key properties of 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 434.59 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170207313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).