9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

C32H28F3N7O4 — CID 162534931

IUPAC9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
SMILESNc1nc(OCc2ccc(CNC(=O)C(CC(F)(F)F)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)c2[nH]cnc2n1
InChIInChI=1S/C32H28F3N7O4/c33-32(34,35)13-25(40-31(44)46-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24)28(43)37-14-18-9-11-19(12-10-18)15-45-29-26-27(39-17-38-26)41-30(36)42-29/h1-12,17,24-25H,13-16H2,(H,37,43)(H,40,44)(H3,36,38,39,41,42)
InChIKeyIGACIKMAJNTSEO-UHFFFAOYSA-N
MW631.62 g/mol
LogP4.99
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (PubChem CID 162534931) has the molecular formula C32H28F3N7O4 and a molecular weight of 631.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
PubChem CID162534931
Molecular FormulaC32H28F3N7O4
Molecular Weight631.62 g/mol
Exact Mass631.22
IUPAC Name9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
SMILESNc1nc(OCc2ccc(CNC(=O)C(CC(F)(F)F)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)c2[nH]cnc2n1
InChIInChI=1S/C32H28F3N7O4/c33-32(34,35)13-25(40-31(44)46-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24)28(43)37-14-18-9-11-19(12-10-18)15-45-29-26-27(39-17-38-26)41-30(36)42-29/h1-12,17,24-25H,13-16H2,(H,37,43)(H,40,44)(H3,36,38,39,41,42)
InChIKeyIGACIKMAJNTSEO-UHFFFAOYSA-N
XLogP4.99
TPSA157.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.62
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
CID 146417908
[4-[[[(2S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417926
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
9H-fluoren-9-ylmethyl N-[(2R)-1-[[4-(aminomethyl)phenyl]methylamino]-1,5-dioxohexan-2-yl]carbamate
CID 58991303
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
6-(naphthalen-1-ylmethoxy)-7H-purin-2-amine
CID 5329522
(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 58671512
4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
CID 10107108
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170882018
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 26985911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (CID 162534931) is 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is Nc1nc(OCc2ccc(CNC(=O)C(CC(F)(F)F)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)c2[nH]cnc2n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
The InChIKey is IGACIKMAJNTSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O4/c33-32(34,35)13-25(40-31(44)46-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24)28(43)37-14-18-9-11-19(12-10-18)15-45-29-26-27(39-17-38-26)41-30(36)42-29/h1-12,17,24-25H,13-16H2,(H,37,43)(H,40,44)(H3,36,38,39,41,42).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate has a molecular weight of 631.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162534931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).