(4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

C17H16FN5O3 — CID 166596207

IUPAC(4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H16FN5O3/c18-12-3-1-11(2-4-12)9-26-17(24)23-5-6-25-14(8-23)16-21-13-7-19-10-20-15(13)22-16/h1-4,7,10,14H,5-6,8-9H2,(H,19,20,21,22)
InChIKeyQYARBDBBTIPCPN-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.20
Rot. Bonds3

About (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

(4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166596207) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166596207
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name(4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H16FN5O3/c18-12-3-1-11(2-4-12)9-26-17(24)23-5-6-25-14(8-23)16-21-13-7-19-10-20-15(13)22-16/h1-4,7,10,14H,5-6,8-9H2,(H,19,20,21,22)
InChIKeyQYARBDBBTIPCPN-UHFFFAOYSA-N
XLogP2.20
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
[(1S)-1-(4-fluorophenyl)ethyl] N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 122485162
1-[3-[7-[2-Amino-6-(methoxymethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546689
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
benzyl 3-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 70983629
Benzyl 4-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71264006
4-[4-[6-[(3-fluorophenyl)methoxy]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 86293393
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340
US11376258, Example 34
CID 155375938
US11376258, Example 32
CID 166595591
US11376258, Example 8
CID 166595595
US11376258, Example 11
CID 166595625

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 166596207) is (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is O=C(OCc1ccc(F)cc1)N1CCOC(c2nc3ncncc3[nH]2)C1.
What is the InChIKey of (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is QYARBDBBTIPCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c18-12-3-1-11(2-4-12)9-26-17(24)23-5-6-25-14(8-23)16-21-13-7-19-10-20-15(13)22-16/h1-4,7,10,14H,5-6,8-9H2,(H,19,20,21,22).
What are the key properties of (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
(4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166596207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).