N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C22H30N8O — CID 168933873

IUPACN-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H]1CN(c2cccc(CNc3ncnc4n[nH]c(C5CCOCC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C22H30N8O/c1-14-11-30(12-15(2)26-14)18-5-3-4-17(27-18)10-23-21-19-20(16-6-8-31-9-7-16)28-29-22(19)25-13-24-21/h3-5,13-16,26H,6-12H2,1-2H3,(H2,23,24,25,28,29)/t14-,15+
InChIKeyHZRIWTDQECBPLB-GASCZTMLSA-N
MW422.54 g/mol
LogP2.44
Rot. Bonds5

About N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 168933873) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID168933873
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC NameN-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@@H]1CN(c2cccc(CNc3ncnc4n[nH]c(C5CCOCC5)c34)n2)C[C@H](C)N1
InChIInChI=1S/C22H30N8O/c1-14-11-30(12-15(2)26-14)18-5-3-4-17(27-18)10-23-21-19-20(16-6-8-31-9-7-16)28-29-22(19)25-13-24-21/h3-5,13-16,26H,6-12H2,1-2H3,(H2,23,24,25,28,29)/t14-,15+
InChIKeyHZRIWTDQECBPLB-GASCZTMLSA-N
XLogP2.44
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 168933873) is N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C[C@@H]1CN(c2cccc(CNc3ncnc4n[nH]c(C5CCOCC5)c34)n2)C[C@H](C)N1.
What is the InChIKey of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HZRIWTDQECBPLB-GASCZTMLSA-N. The full InChI is InChI=1S/C22H30N8O/c1-14-11-30(12-15(2)26-14)18-5-3-4-17(27-18)10-23-21-19-20(16-6-8-31-9-7-16)28-29-22(19)25-13-24-21/h3-5,13-16,26H,6-12H2,1-2H3,(H2,23,24,25,28,29)/t14-,15+.
What are the key properties of N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 422.54 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]methyl]-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 168933873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).