ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate

C21H26N6O2 — CID 8547425

IUPACethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(NCc3ccccc3)c3cnn(C)c3n2)C1
InChIInChI=1S/C21H26N6O2/c1-3-29-20(28)16-10-7-11-27(14-16)21-24-18(17-13-23-26(2)19(17)25-21)22-12-15-8-5-4-6-9-15/h4-6,8-9,13,16H,3,7,10-12,14H2,1-2H3,(H,22,24,25)/t16-/m0/s1
InChIKeyFOCQBJADMJUARF-INIZCTEOSA-N
MW394.48 g/mol
LogP2.75
Rot. Bonds6

About ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate

ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate (PubChem CID 8547425) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
PubChem CID8547425
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Nameethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(NCc3ccccc3)c3cnn(C)c3n2)C1
InChIInChI=1S/C21H26N6O2/c1-3-29-20(28)16-10-7-11-27(14-16)21-24-18(17-13-23-26(2)19(17)25-21)22-12-15-8-5-4-6-9-15/h4-6,8-9,13,16H,3,7,10-12,14H2,1-2H3,(H,22,24,25)/t16-/m0/s1
InChIKeyFOCQBJADMJUARF-INIZCTEOSA-N
XLogP2.75
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 8547414
ethyl (3R)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate
CID 8548589
N-benzyl-1-methyl-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 8547227
ethyl 1-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 56897120
N-benzyl-1-methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 8547141
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 7162551
ethyl 1-(4-carbamoyl-6-phenylpyrimidin-2-yl)piperidine-3-carboxylate
CID 58872663
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl (3S)-1-(5-naphthalen-1-yl-1,2,4-triazin-3-yl)piperidine-3-carboxylate
CID 25384219
1-methyl-N-[(2-methylphenyl)methyl]-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 50795453

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate (CID 8547425) is ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(NCc3ccccc3)c3cnn(C)c3n2)C1.
What is the InChIKey of ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The InChIKey is FOCQBJADMJUARF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-29-20(28)16-10-7-11-27(14-16)21-24-18(17-13-23-26(2)19(17)25-21)22-12-15-8-5-4-6-9-15/h4-6,8-9,13,16H,3,7,10-12,14H2,1-2H3,(H,22,24,25)/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate is sourced from PubChem (CID 8547425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).