benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C26H29N9O3 — CID 58514323

IUPACbenzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C26H29N9O3/c27-24-28-14-19(15-29-24)22-21-16-30-35(23(21)32-25(31-22)33-10-12-37-13-11-33)20-6-8-34(9-7-20)26(36)38-17-18-4-2-1-3-5-18/h1-5,14-16,20H,6-13,17H2,(H2,27,28,29)
InChIKeyUDYBYCWEPPKPCO-UHFFFAOYSA-N
MW515.58 g/mol
LogP2.68
Rot. Bonds5

About benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 58514323) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID58514323
Molecular FormulaC26H29N9O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC Namebenzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)cn1
InChIInChI=1S/C26H29N9O3/c27-24-28-14-19(15-29-24)22-21-16-30-35(23(21)32-25(31-22)33-10-12-37-13-11-33)20-6-8-34(9-7-20)26(36)38-17-18-4-2-1-3-5-18/h1-5,14-16,20H,6-13,17H2,(H2,27,28,29)
InChIKeyUDYBYCWEPPKPCO-UHFFFAOYSA-N
XLogP2.68
TPSA137.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 46202140
bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-3-carboxylic acid;hydrochloride
CID 159616793
benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]morpholine
CID 162112563
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762
methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
CID 46202466
benzyl 4-(5-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 45489946
N-[4-(1-cyclopentyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]formamide
CID 88890614
benzyl 4-[(2-morpholin-4-ylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 2813234
5-(9-benzyl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
CID 59588823
5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 90993056
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 58514323) is benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)cn1.
What is the InChIKey of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is UDYBYCWEPPKPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3/c27-24-28-14-19(15-29-24)22-21-16-30-35(23(21)32-25(31-22)33-10-12-37-13-11-33)20-6-8-34(9-7-20)26(36)38-17-18-4-2-1-3-5-18/h1-5,14-16,20H,6-13,17H2,(H2,27,28,29).
What are the key properties of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 515.58 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58514323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).