2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol

C23H31N7O — CID 175993838

IUPAC2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
SMILESC[C@@H]1CNC[C@H](C)N1c1ncc2[nH]nc(-c3ccc(C4CCN(CCO)C4)cc3)c2n1
InChIInChI=1S/C23H31N7O/c1-15-11-24-12-16(2)30(15)23-25-13-20-22(26-23)21(28-27-20)18-5-3-17(4-6-18)19-7-8-29(14-19)9-10-31/h3-6,13,15-16,19,24,31H,7-12,14H2,1-2H3,(H,27,28)/t15-,16+,19?
InChIKeyHJTGZJDIVCKGKH-MCPYQZEQSA-N
MW421.55 g/mol
LogP1.99
Rot. Bonds5

About 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol

2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol (PubChem CID 175993838) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
PubChem CID175993838
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
SMILESC[C@@H]1CNC[C@H](C)N1c1ncc2[nH]nc(-c3ccc(C4CCN(CCO)C4)cc3)c2n1
InChIInChI=1S/C23H31N7O/c1-15-11-24-12-16(2)30(15)23-25-13-20-22(26-23)21(28-27-20)18-5-3-17(4-6-18)19-7-8-29(14-19)9-10-31/h3-6,13,15-16,19,24,31H,7-12,14H2,1-2H3,(H,27,28)/t15-,16+,19?
InChIKeyHJTGZJDIVCKGKH-MCPYQZEQSA-N
XLogP1.99
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol 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
(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
(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
(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
methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514285
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
3-(4-cyclopropylphenyl)-5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidine
CID 134326602
2-[3-(5-methyl-2-pyridinyl)piperidin-1-yl]ethanol
CID 73440472
2-[4-[6-(methylamino)pyrazin-2-yl]piperidin-1-yl]ethanol
CID 95817134
2-[3-[6-(dimethylamino)-2-pyridinyl]piperidin-1-yl]ethanol
CID 73440500
2-[3-(5-methylpyrazin-2-yl)oxypyrrolidin-1-yl]ethanol
CID 142368254
2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetic acid
CID 155281171

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol?
The IUPAC name of 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) is 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol is C[C@@H]1CNC[C@H](C)N1c1ncc2[nH]nc(-c3ccc(C4CCN(CCO)C4)cc3)c2n1.
What is the InChIKey of 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol?
The InChIKey is HJTGZJDIVCKGKH-MCPYQZEQSA-N. The full InChI is InChI=1S/C23H31N7O/c1-15-11-24-12-16(2)30(15)23-25-13-20-22(26-23)21(28-27-20)18-5-3-17(4-6-18)19-7-8-29(14-19)9-10-31/h3-6,13,15-16,19,24,31H,7-12,14H2,1-2H3,(H,27,28)/t15-,16+,19?.
What are the key properties of 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol?
2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol has a molecular weight of 421.55 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 175993838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).