(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane

C21H26N8O — CID 146514080

IUPAC(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1CN(c2ccc(-c3n[nH]c4cnc(N5[C@@H]6CCO[C@@H]5CC6)nc34)cn2)CCN1
InChIInChI=1S/C21H26N8O/c1-13-12-28(8-7-22-13)17-4-2-14(10-23-17)19-20-16(26-27-19)11-24-21(25-20)29-15-3-5-18(29)30-9-6-15/h2,4,10-11,13,15,18,22H,3,5-9,12H2,1H3,(H,26,27)/t13?,15-,18+/m0/s1
InChIKeyIRBUSOMJYZETPT-MSFQCOKLSA-N
MW406.49 g/mol
LogP1.93
Rot. Bonds3

About (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 146514080) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane
PubChem CID146514080
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1CN(c2ccc(-c3n[nH]c4cnc(N5[C@@H]6CCO[C@@H]5CC6)nc34)cn2)CCN1
InChIInChI=1S/C21H26N8O/c1-13-12-28(8-7-22-13)17-4-2-14(10-23-17)19-20-16(26-27-19)11-24-21(25-20)29-15-3-5-18(29)30-9-6-15/h2,4,10-11,13,15,18,22H,3,5-9,12H2,1H3,(H,26,27)/t13?,15-,18+/m0/s1
InChIKeyIRBUSOMJYZETPT-MSFQCOKLSA-N
XLogP1.93
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
CID 146448838
4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
CID 146449036
(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448846
3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 146514156
2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
CID 146514275
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895
(3S)-3-methyl-1-(5-methyl-2-pyridinyl)piperazine
CID 94450647
2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
CID 175993838
(3S)-1-(5-chloro-2-pyridinyl)-3-methylpiperazine
CID 94450635
pentafluoro-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-λ6-sulfane
CID 167436758
methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514277
3-methyl-8-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 146449145

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane (CID 146514080) is (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane is CC1CN(c2ccc(-c3n[nH]c4cnc(N5[C@@H]6CCO[C@@H]5CC6)nc34)cn2)CCN1.
What is the InChIKey of (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is IRBUSOMJYZETPT-MSFQCOKLSA-N. The full InChI is InChI=1S/C21H26N8O/c1-13-12-28(8-7-22-13)17-4-2-14(10-23-17)19-20-16(26-27-19)11-24-21(25-20)29-15-3-5-18(29)30-9-6-15/h2,4,10-11,13,15,18,22H,3,5-9,12H2,1H3,(H,26,27)/t13?,15-,18+/m0/s1.
What are the key properties of (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 406.49 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 146514080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).