N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide

C30H25FN6O2 — CID 59322580

IUPACN-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(-c2nc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C30H25FN6O2/c1-2-7-26(38)34-24-14-12-22(13-15-24)28-36-27-29(32-19-33-30(27)37-28)35-25(21-9-4-3-5-10-21)18-39-17-20-8-6-11-23(31)16-20/h3-6,8-16,19,25H,17-18H2,1H3,(H,34,38)(H2,32,33,35,36,37)/t25-/m1/s1
InChIKeyPLJISTGAXMTCPT-RUZDIDTESA-N
MW520.57 g/mol
LogP5.49
Rot. Bonds9

About N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide

N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide (PubChem CID 59322580) has the molecular formula C30H25FN6O2 and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide
PubChem CID59322580
Molecular FormulaC30H25FN6O2
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC NameN-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc(-c2nc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c3[nH]2)cc1
InChIInChI=1S/C30H25FN6O2/c1-2-7-26(38)34-24-14-12-22(13-15-24)28-36-27-29(32-19-33-30(27)37-28)35-25(21-9-4-3-5-10-21)18-39-17-20-8-6-11-23(31)16-20/h3-6,8-16,19,25H,17-18H2,1H3,(H,34,38)(H2,32,33,35,36,37)/t25-/m1/s1
InChIKeyPLJISTGAXMTCPT-RUZDIDTESA-N
XLogP5.49
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide?
The IUPAC name of N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide (CID 59322580) is N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide.
What is the SMILES notation for N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide?
The canonical SMILES for N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide is CC#CC(=O)Nc1ccc(-c2nc3ncnc(N[C@H](COCc4cccc(F)c4)c4ccccc4)c3[nH]2)cc1.
What is the InChIKey of N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide?
The InChIKey is PLJISTGAXMTCPT-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25FN6O2/c1-2-7-26(38)34-24-14-12-22(13-15-24)28-36-27-29(32-19-33-30(27)37-28)35-25(21-9-4-3-5-10-21)18-39-17-20-8-6-11-23(31)16-20/h3-6,8-16,19,25H,17-18H2,1H3,(H,34,38)(H2,32,33,35,36,37)/t25-/m1/s1.
What are the key properties of N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide?
N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide has a molecular weight of 520.57 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-7H-purin-8-yl]phenyl]but-2-ynamide is sourced from PubChem (CID 59322580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).