2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol

C25H36N6O — CID 66904102

IUPAC2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@H]2CCCC[C@@H]2Nc2nccc(N3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C25H36N6O/c32-18-17-29-13-15-30(16-14-29)23-8-4-3-7-22(23)27-25-26-11-9-24(28-25)31-12-10-20-5-1-2-6-21(20)19-31/h1-2,5-6,9,11,22-23,32H,3-4,7-8,10,12-19H2,(H,26,27,28)/t22-,23-/m0/s1
InChIKeyQKBDTZFGNPCJEW-GOTSBHOMSA-N
MW436.60 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol

2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol (PubChem CID 66904102) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
PubChem CID66904102
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN([C@H]2CCCC[C@@H]2Nc2nccc(N3CCc4ccccc4C3)n2)CC1
InChIInChI=1S/C25H36N6O/c32-18-17-29-13-15-30(16-14-29)23-8-4-3-7-22(23)27-25-26-11-9-24(28-25)31-12-10-20-5-1-2-6-21(20)19-31/h1-2,5-6,9,11,22-23,32H,3-4,7-8,10,12-19H2,(H,26,27,28)/t22-,23-/m0/s1
InChIKeyQKBDTZFGNPCJEW-GOTSBHOMSA-N
XLogP2.37
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol (CID 66904102) is 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol is OCCN1CCN([C@H]2CCCC[C@@H]2Nc2nccc(N3CCc4ccccc4C3)n2)CC1.
What is the InChIKey of 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?
The InChIKey is QKBDTZFGNPCJEW-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H36N6O/c32-18-17-29-13-15-30(16-14-29)23-8-4-3-7-22(23)27-25-26-11-9-24(28-25)31-12-10-20-5-1-2-6-21(20)19-31/h1-2,5-6,9,11,22-23,32H,3-4,7-8,10,12-19H2,(H,26,27,28)/t22-,23-/m0/s1.
What are the key properties of 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol?
2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol has a molecular weight of 436.60 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2S)-2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]cyclohexyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 66904102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).